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

C22H14ClNO2S — CID 118577090

IUPAC2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3csc(-c4ccccc4)n3)c2)cc1Cl
InChIInChI=1S/C22H14ClNO2S/c23-19-12-16(9-10-18(19)22(25)26)15-7-4-8-17(11-15)20-13-27-21(24-20)14-5-2-1-3-6-14/h1-13H,(H,25,26)
InChIKeyXNIFLDAOCASBJA-UHFFFAOYSA-N
MW391.88 g/mol
LogP6.50
Rot. Bonds4

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

2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid (PubChem CID 118577090) has the molecular formula C22H14ClNO2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
PubChem CID118577090
Molecular FormulaC22H14ClNO2S
Molecular Weight391.88 g/mol
Exact Mass391.04
IUPAC Name2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3csc(-c4ccccc4)n3)c2)cc1Cl
InChIInChI=1S/C22H14ClNO2S/c23-19-12-16(9-10-18(19)22(25)26)15-7-4-8-17(11-15)20-13-27-21(24-20)14-5-2-1-3-6-14/h1-13H,(H,25,26)
InChIKeyXNIFLDAOCASBJA-UHFFFAOYSA-N
XLogP6.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.88
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
2-chloro-4-phenylbenzoic acid
CID 21487426
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
2,4-dichloro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 23796735
2-methoxy-5-(2-phenyl-1,3-thiazol-4-yl)benzoic acid
CID 18707150
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid
CID 155410143
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556950
2-hydroxy-5-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,3-thiazol-4-yl]benzamide
CID 155566832
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679856
3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 118075231
1-(2-chlorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 121086468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid (CID 118577090) is 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(-c3csc(-c4ccccc4)n3)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid?
The InChIKey is XNIFLDAOCASBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO2S/c23-19-12-16(9-10-18(19)22(25)26)15-7-4-8-17(11-15)20-13-27-21(24-20)14-5-2-1-3-6-14/h1-13H,(H,25,26).
What are the key properties of 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid?
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid has a molecular weight of 391.88 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid is sourced from PubChem (CID 118577090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).