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

C21H17F3N2S2 — CID 142035255

IUPAC2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC#N
InChIInChI=1S/C21H17F3N2S2/c1-13-11-18(8-5-15(13)9-10-25)27-12-19-14(2)26-20(28-19)16-3-6-17(7-4-16)21(22,23)24/h3-8,11H,9,12H2,1-2H3
InChIKeyZXAVMLRXDDYJTP-UHFFFAOYSA-N
MW418.51 g/mol
LogP6.80
Rot. Bonds5

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

2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile (PubChem CID 142035255) has the molecular formula C21H17F3N2S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile
PubChem CID142035255
Molecular FormulaC21H17F3N2S2
Molecular Weight418.51 g/mol
Exact Mass418.08
IUPAC Name2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC#N
InChIInChI=1S/C21H17F3N2S2/c1-13-11-18(8-5-15(13)9-10-25)27-12-19-14(2)26-20(28-19)16-3-6-17(7-4-16)21(22,23)24/h3-8,11H,9,12H2,1-2H3
InChIKeyZXAVMLRXDDYJTP-UHFFFAOYSA-N
XLogP6.80
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzonitrile
CID 146559777
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile
CID 162549910
5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 142277261
ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 162535274
diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 141250596
3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol
CID 89175281
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10174482
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid
CID 175188913
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2783006

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile (CID 142035255) is 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC#N.
What is the InChIKey of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile?
The InChIKey is ZXAVMLRXDDYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2S2/c1-13-11-18(8-5-15(13)9-10-25)27-12-19-14(2)26-20(28-19)16-3-6-17(7-4-16)21(22,23)24/h3-8,11H,9,12H2,1-2H3.
What are the key properties of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile?
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile has a molecular weight of 418.51 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile is sourced from PubChem (CID 142035255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).