ChemFOnt: Showing chemical card for Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- (CFc000229382)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:03 UTC

Chemfont ID

CFc000229382

Molecule Identification

Common Name

Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-

Definition

Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀N₂O₃S₃

Average Molecular Weight

384.53

Monoisotopic Molecular Weight

384.063606034

IUPAC Name

3-{[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioyl]sulfanyl}propanoic acid

Traditional Name

3-{[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioyl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(NC(=S)SCCC(O)=O)C=C2SC(=NC2=C1)C(C)(C)C

InChI Identifier

InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20)

InChI Key

SGSGNVTYYAWSKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Methoxyaniline
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Azole
Heteroaromatic compound
Thiazole
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Sulfenyl compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00065 g/L	ALOGPS
logP	4.28	ALOGPS
logP	4.78	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	3.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.34 m³·mol⁻¹	ChemAxon
Polarizability	40.48 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

HMDB0249848

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2299685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121980

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- (CFc000229382)

MOL for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D MOL for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D SDF for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D-SDF for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

PDB for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D PDB for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

SMILES for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

INCHI for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

Structure for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D Structure for CFc000229382 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)