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

C11H7BrClNO2S — CID 141320592

IUPAC2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CBr)nc1-c1ccccc1Cl
InChIInChI=1S/C11H7BrClNO2S/c12-5-8-14-9(10(17-8)11(15)16)6-3-1-2-4-7(6)13/h1-4H,5H2,(H,15,16)
InChIKeyPMFLPQNMNDCUIF-UHFFFAOYSA-N
MW332.61 g/mol
LogP4.06
Rot. Bonds3

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

2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 141320592) has the molecular formula C11H7BrClNO2S and a molecular weight of 332.61 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID141320592
Molecular FormulaC11H7BrClNO2S
Molecular Weight332.61 g/mol
Exact Mass330.91
IUPAC Name2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CBr)nc1-c1ccccc1Cl
InChIInChI=1S/C11H7BrClNO2S/c12-5-8-14-9(10(17-8)11(15)16)6-3-1-2-4-7(6)13/h1-4H,5H2,(H,15,16)
InChIKeyPMFLPQNMNDCUIF-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid (CID 141320592) is 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(CBr)nc1-c1ccccc1Cl.
What is the InChIKey of 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PMFLPQNMNDCUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNO2S/c12-5-8-14-9(10(17-8)11(15)16)6-3-1-2-4-7(6)13/h1-4H,5H2,(H,15,16).
What are the key properties of 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid?
2-(bromomethyl)-4-(2-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 2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 141320592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).