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

C20H15N3O3S — CID 110533967

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

(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110533967) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 110533967
• Molecular Formula: C20H15N3O3S
• Molecular Weight: 377.43 g/mol
• Exact Mass: 377.08
• IUPAC Name: (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H15N3O3S/c1-2-26-19-9-8-14(11-18(19)23(24)25)10-16(12-21)20-22-17(13-27-20)15-6-4-3-5-7-15/h3-11,13H,2H2,1H3/b16-10-
• InChIKey: VEXZDORMAPWHOI-YBEGLDIGSA-N
• XLogP: 5.18
• TPSA: 89.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.43
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110533967) is (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCOc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-].

What is the InChIKey of (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is VEXZDORMAPWHOI-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-2-26-19-9-8-14(11-18(19)23(24)25)10-16(12-21)20-22-17(13-27-20)15-6-4-3-5-7-15/h3-11,13H,2H2,1H3/b16-10-.

What are the key properties of (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 377.43 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110533967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).