4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid

C11H7BrClNO2S — CID 58387723

IUPAC4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(Cl)cc2)nc1CBr
InChIInChI=1S/C11H7BrClNO2S/c12-5-8-9(11(15)16)17-10(14-8)6-1-3-7(13)4-2-6/h1-4H,5H2,(H,15,16)
InChIKeyINTVRUMOENQAPX-UHFFFAOYSA-N
MW332.61 g/mol
LogP4.06
Rot. Bonds3

About 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid

4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 58387723) has the molecular formula C11H7BrClNO2S and a molecular weight of 332.61 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID58387723
Molecular FormulaC11H7BrClNO2S
Molecular Weight332.61 g/mol
Exact Mass330.91
IUPAC Name4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(Cl)cc2)nc1CBr
InChIInChI=1S/C11H7BrClNO2S/c12-5-8-9(11(15)16)17-10(14-8)6-1-3-7(13)4-2-6/h1-4H,5H2,(H,15,16)
InChIKeyINTVRUMOENQAPX-UHFFFAOYSA-N
XLogP4.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 86667472
4-(4-chlorophenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 131954936
1-[2-(4-chlorophenyl)-4-propyl-1,3-thiazol-5-yl]ethanone
CID 82431610
ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
CID 143535277
2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459194
2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359955
2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,3-thiazole-5-carboxylic acid
CID 68808915
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
2-(4-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358831
ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
CID 67459217
4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226937
2-(4-methylsulfanylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106847725

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid (CID 58387723) is 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2ccc(Cl)cc2)nc1CBr.
What is the InChIKey of 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is INTVRUMOENQAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNO2S/c12-5-8-9(11(15)16)17-10(14-8)6-1-3-7(13)4-2-6/h1-4H,5H2,(H,15,16).
What are the key properties of 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid?
4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 332.61 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58387723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).