2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

C13H11BrN2O3S — CID 116697325

IUPAC2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H11BrN2O3S/c1-2-7-5-8(14)3-4-9(7)15-11(17)12-16-10(6-20-12)13(18)19/h3-6H,2H2,1H3,(H,15,17)(H,18,19)
InChIKeyMDBAOBKAYHDVPD-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.42
Rot. Bonds4

About 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116697325) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116697325
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H11BrN2O3S/c1-2-7-5-8(14)3-4-9(7)15-11(17)12-16-10(6-20-12)13(18)19/h3-6H,2H2,1H3,(H,15,17)(H,18,19)
InChIKeyMDBAOBKAYHDVPD-UHFFFAOYSA-N
XLogP3.42
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696638
2-[(2,4-dimethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696476
2-[(2-ethyl-6-methylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696510
N-(4-bromo-2-ethylphenyl)thiophene-3-carboxamide
CID 81003337
N-(4-bromo-2-ethylphenyl)-2H-triazole-4-carboxamide
CID 81003417
N-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxamide
CID 114286938
N-(4-bromo-2-ethylphenyl)-5-hydrazinylpyridine-2-carboxamide
CID 104642974
N-(4-bromo-2-ethylphenyl)-6-(methylamino)pyridine-2-carboxamide
CID 81287386
N-(4-bromo-2-ethylphenyl)-5-cyanopyridine-2-carboxamide
CID 81003561
ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697987
N-(4-bromo-2-ethylphenyl)-3-methoxythiophene-2-carboxamide
CID 81003488
N-(4-bromo-2-ethylphenyl)-1-benzofuran-2-carboxamide
CID 80999240

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116697325) is 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is CCc1cc(Br)ccc1NC(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MDBAOBKAYHDVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-2-7-5-8(14)3-4-9(7)15-11(17)12-16-10(6-20-12)13(18)19/h3-6H,2H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 355.21 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).