3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid

C21H17ClF3NO3S — CID 90417633

IUPAC3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H17ClF3NO3S/c1-12(20(27)28)10-13-2-8-16(9-3-13)29-11-17-18(14-4-6-15(22)7-5-14)26-30-19(17)21(23,24)25/h2-9,12H,10-11H2,1H3,(H,27,28)
InChIKeyQZOZXOUCDZAMOD-UHFFFAOYSA-N
MW455.89 g/mol
LogP6.32
Rot. Bonds7

About 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid

3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 90417633) has the molecular formula C21H17ClF3NO3S and a molecular weight of 455.89 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID90417633
Molecular FormulaC21H17ClF3NO3S
Molecular Weight455.89 g/mol
Exact Mass455.06
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H17ClF3NO3S/c1-12(20(27)28)10-13-2-8-16(9-3-13)29-11-17-18(14-4-6-15(22)7-5-14)26-30-19(17)21(23,24)25/h2-9,12H,10-11H2,1H3,(H,27,28)
InChIKeyQZOZXOUCDZAMOD-UHFFFAOYSA-N
XLogP6.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid (CID 90417633) is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is QZOZXOUCDZAMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3S/c1-12(20(27)28)10-13-2-8-16(9-3-13)29-11-17-18(14-4-6-15(22)7-5-14)26-30-19(17)21(23,24)25/h2-9,12H,10-11H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid?
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 455.89 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90417633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).