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

C13H11BrN2O3S — CID 106696739

IUPAC5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2ccc(Br)cc2C)nc1C(=O)O
InChIInChI=1S/C13H11BrN2O3S/c1-6-5-8(14)3-4-9(6)15-13-16-10(12(18)19)11(20-13)7(2)17/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeyCDTDIVAVNFOTOE-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.86
Rot. Bonds4

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

5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696739) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID106696739
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2ccc(Br)cc2C)nc1C(=O)O
InChIInChI=1S/C13H11BrN2O3S/c1-6-5-8(14)3-4-9(6)15-13-16-10(12(18)19)11(20-13)7(2)17/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeyCDTDIVAVNFOTOE-UHFFFAOYSA-N
XLogP3.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 107590464
5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 107580542
5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696876
5-acetyl-2-(2,4-dichloroanilino)-1,3-thiazole-4-carboxylic acid
CID 106696737
methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
CID 106696789
5-acetyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696709
2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306601
5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 107810511
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
5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 106697529
5-acetyl-2-[(2-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697269

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid (CID 106696739) is 5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(Nc2ccc(Br)cc2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is CDTDIVAVNFOTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-6-5-8(14)3-4-9(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-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 355.21 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).