5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid

C23H11Cl2F4NO2S — CID 86679865

IUPAC5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H11Cl2F4NO2S/c24-18-6-2-11(8-19(18)25)20-10-33-21(30-20)12-1-4-14(16(7-12)22(31)32)15-5-3-13(26)9-17(15)23(27,28)29/h1-10H,(H,31,32)
InChIKeyITPKJXMHSQJVGR-UHFFFAOYSA-N
MW512.31 g/mol
LogP8.31
Rot. Bonds4

About 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 86679865) has the molecular formula C23H11Cl2F4NO2S and a molecular weight of 512.31 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID86679865
Molecular FormulaC23H11Cl2F4NO2S
Molecular Weight512.31 g/mol
Exact Mass510.98
IUPAC Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H11Cl2F4NO2S/c24-18-6-2-11(8-19(18)25)20-10-33-21(30-20)12-1-4-14(16(7-12)22(31)32)15-5-3-13(26)9-17(15)23(27,28)29/h1-10H,(H,31,32)
InChIKeyITPKJXMHSQJVGR-UHFFFAOYSA-N
XLogP8.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.31
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid (CID 86679865) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is ITPKJXMHSQJVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Cl2F4NO2S/c24-18-6-2-11(8-19(18)25)20-10-33-21(30-20)12-1-4-14(16(7-12)22(31)32)15-5-3-13(26)9-17(15)23(27,28)29/h1-10H,(H,31,32).
What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid?
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 512.31 g/mol, XLogP of 8.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 86679865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).