2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid

C13H12BrClN2O2S — CID 103481833

IUPAC2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1csc(Nc2cccc(Cl)c2Br)n1
InChIInChI=1S/C13H12BrClN2O2S/c1-13(2,11(18)19)9-6-20-12(17-9)16-8-5-3-4-7(15)10(8)14/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUUOAQUWLSBJIMI-UHFFFAOYSA-N
MW375.68 g/mol
LogP4.66
Rot. Bonds4

About 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid

2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 103481833) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID103481833
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC Name2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1csc(Nc2cccc(Cl)c2Br)n1
InChIInChI=1S/C13H12BrClN2O2S/c1-13(2,11(18)19)9-6-20-12(17-9)16-8-5-3-4-7(15)10(8)14/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUUOAQUWLSBJIMI-UHFFFAOYSA-N
XLogP4.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 107638521
3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid
CID 103479091
2-(2-bromo-3-chloroanilino)benzoic acid
CID 103480389
4-bromo-N-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-amine
CID 79400357
methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate
CID 113307343
2-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369939
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369903
3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 103480805
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819
2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid
CID 113369963
N-(2-bromo-3-chlorophenyl)-2-methylpropanamide
CID 103479781
N-(2-bromo-3-chlorophenyl)-2-methoxy-2-methylpropanamide
CID 103479902

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 103481833) is 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1csc(Nc2cccc(Cl)c2Br)n1.
What is the InChIKey of 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is UUOAQUWLSBJIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2S/c1-13(2,11(18)19)9-6-20-12(17-9)16-8-5-3-4-7(15)10(8)14/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 375.68 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 103481833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).