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

C13H10BrFN2O3S — CID 107590464

IUPAC5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2cc(Br)c(F)cc2C)nc1C(=O)O
InChIInChI=1S/C13H10BrFN2O3S/c1-5-3-8(15)7(14)4-9(5)16-13-17-10(12(19)20)11(21-13)6(2)18/h3-4H,1-2H3,(H,16,17)(H,19,20)
InChIKeyQRQGIFHSKHMCPY-UHFFFAOYSA-N
MW373.20 g/mol
LogP4.00
Rot. Bonds4

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

5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 107590464) has the molecular formula C13H10BrFN2O3S and a molecular weight of 373.20 g/mol. Its IUPAC name is 5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID107590464
Molecular FormulaC13H10BrFN2O3S
Molecular Weight373.20 g/mol
Exact Mass371.96
IUPAC Name5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2cc(Br)c(F)cc2C)nc1C(=O)O
InChIInChI=1S/C13H10BrFN2O3S/c1-5-3-8(15)7(14)4-9(5)16-13-17-10(12(19)20)11(21-13)6(2)18/h3-4H,1-2H3,(H,16,17)(H,19,20)
InChIKeyQRQGIFHSKHMCPY-UHFFFAOYSA-N
XLogP4.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696739
5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696876
5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 107580542
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-(2,4,6-trimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696709
5-acetyl-2-(2,4-dichloroanilino)-1,3-thiazole-4-carboxylic acid
CID 106696737
5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557
ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527150
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 106697969
2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306601

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid (CID 107590464) is 5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(Nc2cc(Br)c(F)cc2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is QRQGIFHSKHMCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3S/c1-5-3-8(15)7(14)4-9(5)16-13-17-10(12(19)20)11(21-13)6(2)18/h3-4H,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 373.20 g/mol, XLogP of 4.00, 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-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107590464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).