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

C13H11BrN2O4S — CID 106697969

IUPAC5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(Nc2nc(C(=O)O)c(C(C)=O)s2)ccc1Br
InChIInChI=1S/C13H11BrN2O4S/c1-6(17)11-10(12(18)19)16-13(21-11)15-7-3-4-8(14)9(5-7)20-2/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeyBPOMIIWUFZYYKH-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.56
Rot. Bonds5

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

5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697969) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID106697969
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(Nc2nc(C(=O)O)c(C(C)=O)s2)ccc1Br
InChIInChI=1S/C13H11BrN2O4S/c1-6(17)11-10(12(18)19)16-13(21-11)15-7-3-4-8(14)9(5-7)20-2/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeyBPOMIIWUFZYYKH-UHFFFAOYSA-N
XLogP3.56
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 107580542
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696714
5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 106697529
methyl 5-acetyl-2-(3-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696860
5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696739
5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557
5-acetyl-2-(2-bromo-6-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107604321
5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 82860177
methyl 5-acetyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696831
5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 107590464
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696803

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid (CID 106697969) is 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid is COc1cc(Nc2nc(C(=O)O)c(C(C)=O)s2)ccc1Br.
What is the InChIKey of 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BPOMIIWUFZYYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-6(17)11-10(12(18)19)16-13(21-11)15-7-3-4-8(14)9(5-7)20-2/h3-5H,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 371.21 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).