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

C19H14F3NO2S — CID 162757262

IUPAC4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid
SMILESCc1nc(C)c(-c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)s1
InChIInChI=1S/C19H14F3NO2S/c1-10-17(26-11(2)23-10)14-5-3-4-12(8-14)13-6-7-15(18(24)25)16(9-13)19(20,21)22/h3-9H,1-2H3,(H,24,25)
InChIKeyZXZMWOYWXDYTEH-UHFFFAOYSA-N
MW377.39 g/mol
LogP5.81
Rot. Bonds3

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

4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 162757262) has the molecular formula C19H14F3NO2S and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid
PubChem CID162757262
Molecular FormulaC19H14F3NO2S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid
SMILESCc1nc(C)c(-c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)s1
InChIInChI=1S/C19H14F3NO2S/c1-10-17(26-11(2)23-10)14-5-3-4-12(8-14)13-6-7-15(18(24)25)16(9-13)19(20,21)22/h3-9H,1-2H3,(H,24,25)
InChIKeyZXZMWOYWXDYTEH-UHFFFAOYSA-N
XLogP5.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid (CID 162757262) is 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid is Cc1nc(C)c(-c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)s1.
What is the InChIKey of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is ZXZMWOYWXDYTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2S/c1-10-17(26-11(2)23-10)14-5-3-4-12(8-14)13-6-7-15(18(24)25)16(9-13)19(20,21)22/h3-9H,1-2H3,(H,24,25).
What are the key properties of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid?
4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 377.39 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 162757262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).