(E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C25H18N2S — CID 5331845

IUPAC(E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C25H18N2S/c1-18-7-9-19(10-8-18)15-23(16-26)25-27-24(17-28-25)22-13-11-21(12-14-22)20-5-3-2-4-6-20/h2-15,17H,1H3/b23-15+
InChIKeySTUITCYYSXEQEL-HZHRSRAPSA-N
MW378.50 g/mol
LogP6.85
Rot. Bonds4

About (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5331845) has the molecular formula C25H18N2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID5331845
Molecular FormulaC25H18N2S
Molecular Weight378.50 g/mol
Exact Mass378.12
IUPAC Name(E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C25H18N2S/c1-18-7-9-19(10-8-18)15-23(16-26)25-27-24(17-28-25)22-13-11-21(12-14-22)20-5-3-2-4-6-20/h2-15,17H,1H3/b23-15+
InChIKeySTUITCYYSXEQEL-HZHRSRAPSA-N
XLogP6.85
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 56.85
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5331845) is (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is STUITCYYSXEQEL-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H18N2S/c1-18-7-9-19(10-8-18)15-23(16-26)25-27-24(17-28-25)22-13-11-21(12-14-22)20-5-3-2-4-6-20/h2-15,17H,1H3/b23-15+.
What are the key properties of (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 378.50 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5331845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).