5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid

C13H12N2O3S2 — CID 106696714

IUPAC5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCSc1cccc(Nc2nc(C(=O)O)c(C(C)=O)s2)c1
InChIInChI=1S/C13H12N2O3S2/c1-7(16)11-10(12(17)18)15-13(20-11)14-8-4-3-5-9(6-8)19-2/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyAGIHRYRPKORHCG-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.51
Rot. Bonds5

About 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696714) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID106696714
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCSc1cccc(Nc2nc(C(=O)O)c(C(C)=O)s2)c1
InChIInChI=1S/C13H12N2O3S2/c1-7(16)11-10(12(17)18)15-13(20-11)14-8-4-3-5-9(6-8)19-2/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyAGIHRYRPKORHCG-UHFFFAOYSA-N
XLogP3.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 106697529
1-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]propan-1-one
CID 46285692
5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557
5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 107580542
methyl 5-acetyl-2-(3-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696860
5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 106697969
5-acetyl-2-(2-bromo-6-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107604321
2-(4-fluoroanilino)-4-methyl-N-(3-methylsulfanylphenyl)-1,3-thiazole-5-carboxamide
CID 30142360
5-acetyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696709
5-acetyl-2-(2,4-dichloroanilino)-1,3-thiazole-4-carboxylic acid
CID 106696737
1-[3-methyl-5-(3-methylsulfanylanilino)-1,2-thiazol-4-yl]ethanone
CID 79375148
ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate
CID 107377026

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid (CID 106696714) is 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid is CSc1cccc(Nc2nc(C(=O)O)c(C(C)=O)s2)c1.
What is the InChIKey of 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is AGIHRYRPKORHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-7(16)11-10(12(17)18)15-13(20-11)14-8-4-3-5-9(6-8)19-2/h3-6H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).