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

C16H10ClNO2S — CID 3806854

IUPAC4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C16H10ClNO2S/c17-13-4-2-1-3-12(13)14-9-21-15(18-14)10-5-7-11(8-6-10)16(19)20/h1-9H,(H,19,20)
InChIKeyYOECNFWZJQETQQ-UHFFFAOYSA-N
MW315.78 g/mol
LogP4.83
Rot. Bonds3

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

4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 3806854) has the molecular formula C16H10ClNO2S and a molecular weight of 315.78 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID3806854
Molecular FormulaC16H10ClNO2S
Molecular Weight315.78 g/mol
Exact Mass315.01
IUPAC Name4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C16H10ClNO2S/c17-13-4-2-1-3-12(13)14-9-21-15(18-14)10-5-7-11(8-6-10)16(19)20/h1-9H,(H,19,20)
InChIKeyYOECNFWZJQETQQ-UHFFFAOYSA-N
XLogP4.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 3806854) is 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1.
What is the InChIKey of 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is YOECNFWZJQETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2S/c17-13-4-2-1-3-12(13)14-9-21-15(18-14)10-5-7-11(8-6-10)16(19)20/h1-9H,(H,19,20).
What are the key properties of 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 315.78 g/mol, XLogP of 4.83, 3 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]benzoic acid is sourced from PubChem (CID 3806854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).