2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile

C26H19F3N2O2S — CID 142094090

IUPAC2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2ccc(OC(F)(F)F)cc2)c2cncs2)ccc1C#N
InChIInChI=1S/C26H19F3N2O2S/c1-17-4-2-3-5-22(17)23-12-19(8-9-20(23)13-30)25(24-14-31-16-34-24)32-15-18-6-10-21(11-7-18)33-26(27,28)29/h2-12,14,16,25H,15H2,1H3
InChIKeyMTRUBAFELRSCQK-UHFFFAOYSA-N
MW480.51 g/mol
LogP7.20
Rot. Bonds7

About 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile

2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile (PubChem CID 142094090) has the molecular formula C26H19F3N2O2S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile
PubChem CID142094090
Molecular FormulaC26H19F3N2O2S
Molecular Weight480.51 g/mol
Exact Mass480.11
IUPAC Name2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2ccc(OC(F)(F)F)cc2)c2cncs2)ccc1C#N
InChIInChI=1S/C26H19F3N2O2S/c1-17-4-2-3-5-22(17)23-12-19(8-9-20(23)13-30)25(24-14-31-16-34-24)32-15-18-6-10-21(11-7-18)33-26(27,28)29/h2-12,14,16,25H,15H2,1H3
InChIKeyMTRUBAFELRSCQK-UHFFFAOYSA-N
XLogP7.20
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile?
The IUPAC name of 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile (CID 142094090) is 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile.
What is the SMILES notation for 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile?
The canonical SMILES for 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile is Cc1ccccc1-c1cc(C(OCc2ccc(OC(F)(F)F)cc2)c2cncs2)ccc1C#N.
What is the InChIKey of 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile?
The InChIKey is MTRUBAFELRSCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2S/c1-17-4-2-3-5-22(17)23-12-19(8-9-20(23)13-30)25(24-14-31-16-34-24)32-15-18-6-10-21(11-7-18)33-26(27,28)29/h2-12,14,16,25H,15H2,1H3.
What are the key properties of 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile?
2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile has a molecular weight of 480.51 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile is sourced from PubChem (CID 142094090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).