4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile

C20H14F4N2S2 — CID 146559777

IUPAC4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1C#N
InChIInChI=1S/C20H14F4N2S2/c1-11-7-15(5-3-14(11)9-25)27-10-18-12(2)26-19(28-18)13-4-6-16(17(21)8-13)20(22,23)24/h3-8H,10H2,1-2H3
InChIKeyXYJMRKOHTWTNMX-UHFFFAOYSA-N
MW422.47 g/mol
LogP6.75
Rot. Bonds4

About 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile

4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile (PubChem CID 146559777) has the molecular formula C20H14F4N2S2 and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile
PubChem CID146559777
Molecular FormulaC20H14F4N2S2
Molecular Weight422.47 g/mol
Exact Mass422.05
IUPAC Name4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1C#N
InChIInChI=1S/C20H14F4N2S2/c1-11-7-15(5-3-14(11)9-25)27-10-18-12(2)26-19(28-18)13-4-6-16(17(21)8-13)20(22,23)24/h3-8H,10H2,1-2H3
InChIKeyXYJMRKOHTWTNMX-UHFFFAOYSA-N
XLogP6.75
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile?
The IUPAC name of 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile (CID 146559777) is 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1C#N.
What is the InChIKey of 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile?
The InChIKey is XYJMRKOHTWTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2S2/c1-11-7-15(5-3-14(11)9-25)27-10-18-12(2)26-19(28-18)13-4-6-16(17(21)8-13)20(22,23)24/h3-8H,10H2,1-2H3.
What are the key properties of 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile?
4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile has a molecular weight of 422.47 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile is sourced from PubChem (CID 146559777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).