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

C19H14F3NO2S — CID 66939516

IUPAC4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
SMILESCc1sc(-c2cccc(C(F)(F)F)c2)nc1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14F3NO2S/c1-11-16(9-12-5-7-13(8-6-12)18(24)25)23-17(26-11)14-3-2-4-15(10-14)19(20,21)22/h2-8,10H,9H2,1H3,(H,24,25)
InChIKeyKZWLKHKUKRJPOK-UHFFFAOYSA-N
MW377.39 g/mol
LogP5.43
Rot. Bonds4

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

4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid (PubChem CID 66939516) has the molecular formula C19H14F3NO2S and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
PubChem CID66939516
Molecular FormulaC19H14F3NO2S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
SMILESCc1sc(-c2cccc(C(F)(F)F)c2)nc1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14F3NO2S/c1-11-16(9-12-5-7-13(8-6-12)18(24)25)23-17(26-11)14-3-2-4-15(10-14)19(20,21)22/h2-8,10H,9H2,1H3,(H,24,25)
InChIKeyKZWLKHKUKRJPOK-UHFFFAOYSA-N
XLogP5.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid (CID 66939516) is 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid is Cc1sc(-c2cccc(C(F)(F)F)c2)nc1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The InChIKey is KZWLKHKUKRJPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2S/c1-11-16(9-12-5-7-13(8-6-12)18(24)25)23-17(26-11)14-3-2-4-15(10-14)19(20,21)22/h2-8,10H,9H2,1H3,(H,24,25).
What are the key properties of 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid has a molecular weight of 377.39 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid is sourced from PubChem (CID 66939516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).