ChemFOnt: Showing chemical card for (2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid (CFc000222854)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:00 UTC

Chemfont ID

CFc000222854

Molecule Identification

Common Name

(2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Definition

2-(1-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-2-oxoethyl)-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid belongs to the class of organic compounds known as 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds. Based on a literature review very few articles have been published on 2-(1-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-2-oxoethyl)-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-2-oxoethyl)-5,6-dihydro-2H-1,3-thiazine-4-carboxylate	Generator
(2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylate	Generator

Chemical Formula

C₁₃H₁₄N₂O₄S₂

Average Molecular Weight

326.39

Monoisotopic Molecular Weight

326.039499287

IUPAC Name

2-{2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Traditional Name

2-{2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=NC(SCC1)C(NC(=O)CC1=CC=CS1)C=O

InChI Identifier

InChI=1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)

InChI Key

QIZKCGBBVPUBJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiazines

Sub Class

1,3-thiazines

Direct Parent

1,3-thiazines

Alternative Parents

Substituents

Meta-thiazine
Thiophene
Heteroaromatic compound
Ketimine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aldehyde
Organic oxide
Carbonyl group
Imine
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	0.93	ALOGPS
logP	1.43	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.94 m³·mol⁻¹	ChemAxon
Polarizability	31.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0242604

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

78382919

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid (CFc000222854)

MOL for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D MOL for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D SDF for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D-SDF for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

PDB for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D PDB for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

SMILES for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

INCHI for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

Structure for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)

3D Structure for CFc000222854 ((2R)-2-{(1R)-2-Oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid)