(E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C26H22N2S — CID 18864215

About (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 18864215) has the molecular formula C26H22N2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 18864215
• Molecular Formula: C26H22N2S
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.15
• IUPAC Name: (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CC(C)(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc4ccccc4c3)cs2)cc1
• InChI: InChI=1S/C26H22N2S/c1-26(2,3)23-12-8-18(9-13-23)14-22(16-27)25-28-24(17-29-25)21-11-10-19-6-4-5-7-20(19)15-21/h4-15,17H,1-3H3/b22-14+
• InChIKey: LKDKXPFJMXFEIB-HYARGMPZSA-N
• XLogP: 7.32
• TPSA: 36.68 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 18864215) is (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is CC(C)(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc4ccccc4c3)cs2)cc1.

What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is LKDKXPFJMXFEIB-HYARGMPZSA-N. The full InChI is InChI=1S/C26H22N2S/c1-26(2,3)23-12-8-18(9-13-23)14-22(16-27)25-28-24(17-29-25)21-11-10-19-6-4-5-7-20(19)15-21/h4-15,17H,1-3H3/b22-14+.

What are the key properties of (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 394.54 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18864215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).