2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

C20H13F3N2OS — CID 3716381

IUPAC2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCOc1cccc(-c2csc(C(C#N)=Cc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C20H13F3N2OS/c1-26-16-7-4-6-14(10-16)18-12-27-19(25-18)15(11-24)9-13-5-2-3-8-17(13)20(21,22)23/h2-10,12H,1H3
InChIKeyFPWAEWXPQXEVTE-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.90
Rot. Bonds4

About 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 3716381) has the molecular formula C20H13F3N2OS and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID3716381
Molecular FormulaC20H13F3N2OS
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCOc1cccc(-c2csc(C(C#N)=Cc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C20H13F3N2OS/c1-26-16-7-4-6-14(10-16)18-12-27-19(25-18)15(11-24)9-13-5-2-3-8-17(13)20(21,22)23/h2-10,12H,1H3
InChIKeyFPWAEWXPQXEVTE-UHFFFAOYSA-N
XLogP5.90
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile 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

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3744351
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 4102710
3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4143661
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1361938
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 7121287
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 3716381) is 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is COc1cccc(-c2csc(C(C#N)=Cc3ccccc3C(F)(F)F)n2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is FPWAEWXPQXEVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2OS/c1-26-16-7-4-6-14(10-16)18-12-27-19(25-18)15(11-24)9-13-5-2-3-8-17(13)20(21,22)23/h2-10,12H,1H3.
What are the key properties of 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 386.40 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3716381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).