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

C25H17ClF3NO2S — CID 42638095

IUPAC4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C25H17ClF3NO2S/c26-20-11-7-16(8-12-20)21(13-15-1-3-18(4-2-15)24(31)32)23-30-22(14-33-23)17-5-9-19(10-6-17)25(27,28)29/h1-12,14,21H,13H2,(H,31,32)
InChIKeyOQMMDTVTLFXGRX-UHFFFAOYSA-N
MW487.93 g/mol
LogP7.56
Rot. Bonds6

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

4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (PubChem CID 42638095) has the molecular formula C25H17ClF3NO2S and a molecular weight of 487.93 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
PubChem CID42638095
Molecular FormulaC25H17ClF3NO2S
Molecular Weight487.93 g/mol
Exact Mass487.06
IUPAC Name4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C25H17ClF3NO2S/c26-20-11-7-16(8-12-20)21(13-15-1-3-18(4-2-15)24(31)32)23-30-22(14-33-23)17-5-9-19(10-6-17)25(27,28)29/h1-12,14,21H,13H2,(H,31,32)
InChIKeyOQMMDTVTLFXGRX-UHFFFAOYSA-N
XLogP7.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (CID 42638095) is 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is O=C(O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The InChIKey is OQMMDTVTLFXGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3NO2S/c26-20-11-7-16(8-12-20)21(13-15-1-3-18(4-2-15)24(31)32)23-30-22(14-33-23)17-5-9-19(10-6-17)25(27,28)29/h1-12,14,21H,13H2,(H,31,32).
What are the key properties of 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid has a molecular weight of 487.93 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 42638095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).