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

C13H11ClN2O3S — CID 106696876

IUPAC5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2cc(Cl)ccc2C)nc1C(=O)O
InChIInChI=1S/C13H11ClN2O3S/c1-6-3-4-8(14)5-9(6)15-13-16-10(12(18)19)11(20-13)7(2)17/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeySJNOGACHWISKNJ-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.75
Rot. Bonds4

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

5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696876) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID106696876
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2cc(Cl)ccc2C)nc1C(=O)O
InChIInChI=1S/C13H11ClN2O3S/c1-6-3-4-8(14)5-9(6)15-13-16-10(12(18)19)11(20-13)7(2)17/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeySJNOGACHWISKNJ-UHFFFAOYSA-N
XLogP3.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(2,4-dichloroanilino)-1,3-thiazole-4-carboxylic acid
CID 106696737
5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 107590464
5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696739
5-acetyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696709
5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 107810511
1-[2-(2,4-dichloroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4185103
5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 107580542
5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557
5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 106697529
2-(2,5-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1132750
5-chloro-N-(5-chloro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43307023
4-amino-2-anilino-N-(5-chloro-2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 23102164

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid (CID 106696876) is 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(Nc2cc(Cl)ccc2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is SJNOGACHWISKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-6-3-4-8(14)5-9(6)15-13-16-10(12(18)19)11(20-13)7(2)17/h3-5H,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.76 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).