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

C11H8ClNO2S — CID 2768679

IUPAC2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C11H8ClNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKeyLZNWUXDMQPUUDR-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.47
Rot. Bonds2

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

2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 2768679) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID2768679
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C11H8ClNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKeyLZNWUXDMQPUUDR-UHFFFAOYSA-N
XLogP3.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 2768679) is 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LZNWUXDMQPUUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15).
What are the key properties of 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 253.71 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 2768679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).