3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C20H15N3O3S — CID 5085046

About 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5085046) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 5085046
• Molecular Formula: C20H15N3O3S
• Molecular Weight: 377.43 g/mol
• Exact Mass: 377.08
• IUPAC Name: 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CCOc1ccccc1C=C(C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C20H15N3O3S/c1-2-26-19-9-4-3-6-15(19)10-16(12-21)20-22-18(13-27-20)14-7-5-8-17(11-14)23(24)25/h3-11,13H,2H2,1H3
• InChIKey: KQLQJHPHTSOASM-UHFFFAOYSA-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 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5085046) is 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCOc1ccccc1C=C(C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

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

What are the key properties of 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-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 3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5085046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).