ChemFOnt: Showing chemical card for 2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid (CFc000143292)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:38 UTC

Chemfont ID

CFc000143292

Molecule Identification

Common Name

2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Definition

2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[Carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate	Generator
2-[Carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulphanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate	Generator
2-[Carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulphanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid	Generator

Chemical Formula

C₁₉H₁₉N₅O₈S₃

Average Molecular Weight

541.57

Monoisotopic Molecular Weight

541.039576114

IUPAC Name

2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Traditional Name

2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO\N=C(/C(O)=NC(C1NC(C(O)=O)=C(CSC(=O)C2=CC=CO2)CS1)C(O)=O)C1=CSC(=N)N1

InChI Identifier

InChI=1S/C19H19N5O8S3/c1-31-24-12(9-7-35-19(20)21-9)14(25)22-13(17(28)29)15-23-11(16(26)27)8(5-33-15)6-34-18(30)10-3-2-4-32-10/h2-4,7,13,15,23H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,26,27)(H,28,29)/b24-12-

InChI Key

AKFIREFDNUDWIF-MSXFZWOLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Furoic acid or derivatives
Meta-thiazine
Dicarboxylic acid or derivatives
Azole
Furan
Heteroaromatic compound
Thiazole
Amino acid
Isothiourea
Thiocarboxylic acid ester
Carbothioic s-ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Oxacycle
Secondary amine
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Thioether
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Hemithioaminal
Organosulfur compound
Amine
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	0.94	ALOGPS
logP	2.04	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	0.72	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.9 m³·mol⁻¹	ChemAxon
Polarizability	49.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0162884

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid (CFc000143292)

MOL for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D MOL for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D SDF for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D-SDF for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

PDB for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D PDB for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

SMILES for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

INCHI for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

Structure for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D Structure for CFc000143292 (2-[carboxy({[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino})methyl]-5-[(furan-2-carbonylsulfanyl)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)