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

C13H10ClNO4S — CID 106696176

IUPAC5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)O)c(C(C)=O)s2)cc1Cl
InChIInChI=1S/C13H10ClNO4S/c1-6(16)11-10(13(17)18)15-12(20-11)7-3-4-9(19-2)8(14)5-7/h3-5H,1-2H3,(H,17,18)
InChIKeyKNLILVBWGXTXIC-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.37
Rot. Bonds4

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

5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696176) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID106696176
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)O)c(C(C)=O)s2)cc1Cl
InChIInChI=1S/C13H10ClNO4S/c1-6(16)11-10(13(17)18)15-12(20-11)7-3-4-9(19-2)8(14)5-7/h3-5H,1-2H3,(H,17,18)
InChIKeyKNLILVBWGXTXIC-UHFFFAOYSA-N
XLogP3.37
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 136690611
5-acetyl-2-naphthalen-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696152
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
5-acetyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696093
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605
5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid
CID 107380226
5-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510457
1-[2-(3-hydroxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 61288983
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 107376113
ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
CID 107376127
1-[2-chloro-4-(3-chloro-4-methoxyphenyl)phenyl]ethanone
CID 82779649

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid (CID 106696176) is 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid is COc1ccc(-c2nc(C(=O)O)c(C(C)=O)s2)cc1Cl.
What is the InChIKey of 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KNLILVBWGXTXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c1-6(16)11-10(13(17)18)15-12(20-11)7-3-4-9(19-2)8(14)5-7/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.75 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).