2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C14H14ClNO2S2 — CID 114359875

IUPAC2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CSc2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C14H14ClNO2S2/c1-8(2)12-13(14(17)18)20-11(16-12)7-19-10-6-4-3-5-9(10)15/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyGCXJCCPCAWVLKD-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.91
Rot. Bonds5

About 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359875) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114359875
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CSc2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C14H14ClNO2S2/c1-8(2)12-13(14(17)18)20-11(16-12)7-19-10-6-4-3-5-9(10)15/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyGCXJCCPCAWVLKD-UHFFFAOYSA-N
XLogP4.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 114359875) is 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(CSc2ccccc2Cl)sc1C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GCXJCCPCAWVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c1-8(2)12-13(14(17)18)20-11(16-12)7-19-10-6-4-3-5-9(10)15/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 327.86 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).