3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C18H12N2S — CID 2837945

IUPAC3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H12N2S/c19-12-16(11-14-7-3-1-4-8-14)18-20-17(13-21-18)15-9-5-2-6-10-15/h1-11,13H
InChIKeyHASYGYFEXQRRMK-UHFFFAOYSA-N
MW288.38 g/mol
LogP4.87
Rot. Bonds3

About 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 2837945) has the molecular formula C18H12N2S and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID2837945
Molecular FormulaC18H12N2S
Molecular Weight288.38 g/mol
Exact Mass288.07
IUPAC Name3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H12N2S/c19-12-16(11-14-7-3-1-4-8-14)18-20-17(13-21-18)15-9-5-2-6-10-15/h1-11,13H
InChIKeyHASYGYFEXQRRMK-UHFFFAOYSA-N
XLogP4.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135788040
3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2848969
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile
CID 25481598
4-[(Z)-2-cyano-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethenyl]benzonitrile
CID 52747155

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 2837945) is 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#CC(=Cc1ccccc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is HASYGYFEXQRRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2S/c19-12-16(11-14-7-3-1-4-8-14)18-20-17(13-21-18)15-9-5-2-6-10-15/h1-11,13H.
What are the key properties of 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 288.38 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2837945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).