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

C14H13BrN2O3S — CID 107580542

IUPAC5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2cc(C)c(Br)c(C)c2)nc1C(=O)O
InChIInChI=1S/C14H13BrN2O3S/c1-6-4-9(5-7(2)10(6)15)16-14-17-11(13(19)20)12(21-14)8(3)18/h4-5H,1-3H3,(H,16,17)(H,19,20)
InChIKeyFDEVJNFBLKACGC-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.17
Rot. Bonds4

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

5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 107580542) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID107580542
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2cc(C)c(Br)c(C)c2)nc1C(=O)O
InChIInChI=1S/C14H13BrN2O3S/c1-6-4-9(5-7(2)10(6)15)16-14-17-11(13(19)20)12(21-14)8(3)18/h4-5H,1-3H3,(H,16,17)(H,19,20)
InChIKeyFDEVJNFBLKACGC-UHFFFAOYSA-N
XLogP4.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 106697529
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-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557
5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 107590464
5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 106697969
5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696876
5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696714
5-acetyl-2-(2-bromo-6-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107604321
6-(4-bromo-3,5-dimethylanilino)-3-chloropyridine-2-carboxylic acid
CID 107575433
5-acetyl-2-(2,4-dichloroanilino)-1,3-thiazole-4-carboxylic acid
CID 106696737
5-acetyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697035

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid (CID 107580542) is 5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(Nc2cc(C)c(Br)c(C)c2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is FDEVJNFBLKACGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-6-4-9(5-7(2)10(6)15)16-14-17-11(13(19)20)12(21-14)8(3)18/h4-5H,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 369.24 g/mol, XLogP of 4.17, 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-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107580542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).