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

C20H16N2S — CID 52643567

IUPAC(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cc1C
InChIInChI=1S/C20H16N2S/c1-14-8-9-16(10-15(14)2)11-18(12-21)20-22-19(13-23-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3/b18-11+
InChIKeyOPQGVEXDQOLXGX-WOJGMQOQSA-N
MW316.43 g/mol
LogP5.49
Rot. Bonds3

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

(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 52643567) has the molecular formula C20H16N2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID52643567
Molecular FormulaC20H16N2S
Molecular Weight316.43 g/mol
Exact Mass316.10
IUPAC Name(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cc1C
InChIInChI=1S/C20H16N2S/c1-14-8-9-16(10-15(14)2)11-18(12-21)20-22-19(13-23-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3/b18-11+
InChIKeyOPQGVEXDQOLXGX-WOJGMQOQSA-N
XLogP5.49
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.49
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)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5345054
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6172603

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 52643567) is (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cc1C.
What is the InChIKey of (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is OPQGVEXDQOLXGX-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H16N2S/c1-14-8-9-16(10-15(14)2)11-18(12-21)20-22-19(13-23-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3/b18-11+.
What are the key properties of (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 316.43 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 52643567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).