4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

C17H12ClNO2S — CID 58127866

IUPAC4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc(-c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C17H12ClNO2S/c18-14-4-2-1-3-13(14)15-10-22-16(19-15)9-11-5-7-12(8-6-11)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyTUULQUVDIWOQAF-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.75
Rot. Bonds4

About 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 58127866) has the molecular formula C17H12ClNO2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID58127866
Molecular FormulaC17H12ClNO2S
Molecular Weight329.81 g/mol
Exact Mass329.03
IUPAC Name4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc(-c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C17H12ClNO2S/c18-14-4-2-1-3-13(14)15-10-22-16(19-15)9-11-5-7-12(8-6-11)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyTUULQUVDIWOQAF-UHFFFAOYSA-N
XLogP4.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 654980
4-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]benzenecarboxylic acid
CID 1473793
4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
4-(4-(3-(Trifluoromethyl)phenyl)-2-thiazolyl)benzoic acid
CID 1483724
2-[2-(2-Chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 2764046
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic Acid
CID 3806854
4-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152348
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic Acid
CID 2353244
2-(2-Phenyl-1,3-thiazol-4-yl)benzoic acid
CID 2766882
Benzoic acid, 3-(4-methyl-2-thiazolyl)-
CID 215202
4-(1,3-Thiazol-4-yl)benzoic acid
CID 43314757
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic Acid
CID 1483674

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (CID 58127866) is 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2nc(-c3ccccc3Cl)cs2)cc1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is TUULQUVDIWOQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2S/c18-14-4-2-1-3-13(14)15-10-22-16(19-15)9-11-5-7-12(8-6-11)17(20)21/h1-8,10H,9H2,(H,20,21).
What are the key properties of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 329.81 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 58127866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).