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

C21H16F3NO2S — CID 163208076

IUPAC4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Cc3ccc(C(F)(F)F)cc3)sc2C2CC2)cc1
InChIInChI=1S/C21H16F3NO2S/c22-21(23,24)16-9-1-12(2-10-16)11-17-25-18(19(28-17)14-5-6-14)13-3-7-15(8-4-13)20(26)27/h1-4,7-10,14H,5-6,11H2,(H,26,27)
InChIKeyZLQWTXSOMMYLFX-UHFFFAOYSA-N
MW403.43 g/mol
LogP6.00
Rot. Bonds5

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

4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 163208076) has the molecular formula C21H16F3NO2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID163208076
Molecular FormulaC21H16F3NO2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Cc3ccc(C(F)(F)F)cc3)sc2C2CC2)cc1
InChIInChI=1S/C21H16F3NO2S/c22-21(23,24)16-9-1-12(2-10-16)11-17-25-18(19(28-17)14-5-6-14)13-3-7-15(8-4-13)20(26)27/h1-4,7-10,14H,5-6,11H2,(H,26,27)
InChIKeyZLQWTXSOMMYLFX-UHFFFAOYSA-N
XLogP6.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-Diphenyl-1,3-thiazol-5-yl)acetic acid
CID 2763923
2-(2-Benzhydryl-4-phenylthiazol-5-yl)acetic acid
CID 46230226
4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 654980
4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
4-(4-(3-(Trifluoromethyl)phenyl)-2-thiazolyl)benzoic acid
CID 1483724
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11496258
2-(2-Benzhydryl-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11531874
2-(2-(Bis(4-fluorophenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11568356
2-(2-Benzhydryl-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11611100
2-(2-Benzhydryl-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 11611101
2-(2-((3,4-Difluorophenyl)(phenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11626318
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 11633547

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid (CID 163208076) is 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2nc(Cc3ccc(C(F)(F)F)cc3)sc2C2CC2)cc1.
What is the InChIKey of 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is ZLQWTXSOMMYLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S/c22-21(23,24)16-9-1-12(2-10-16)11-17-25-18(19(28-17)14-5-6-14)13-3-7-15(8-4-13)20(26)27/h1-4,7-10,14H,5-6,11H2,(H,26,27).
What are the key properties of 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid?
4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 403.43 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 163208076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).