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

C17H12ClNO2S — CID 71148060

IUPAC2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Cc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)10-14-19-15(16(22-14)17(20)21)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
InChIKeySGWDTJKFBQEOBC-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.75
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 71148060) has the molecular formula C17H12ClNO2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID71148060
Molecular FormulaC17H12ClNO2S
Molecular Weight329.81 g/mol
Exact Mass329.03
IUPAC Name2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Cc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)10-14-19-15(16(22-14)17(20)21)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
InChIKeySGWDTJKFBQEOBC-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 71148060) is 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Cc2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SGWDTJKFBQEOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)10-14-19-15(16(22-14)17(20)21)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21).
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic 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 2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71148060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).