(E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C23H16N4O3S — CID 6272402

About (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 6272402) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 6272402
• Molecular Formula: C23H16N4O3S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.09
• IUPAC Name: (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: COc1ccc(N/C=C(\C#N)c2nc(-c3ccc4ccccc4c3)cs2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16N4O3S/c1-30-19-8-9-20(22(11-19)27(28)29)25-13-18(12-24)23-26-21(14-31-23)17-7-6-15-4-2-3-5-16(15)10-17/h2-11,13-14,25H,1H3/b18-13+
• InChIKey: SWQQUTUVQVGUDT-QGOAFFKASA-N
• XLogP: 5.86
• TPSA: 101.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 6272402) is (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1ccc(N/C=C(\C#N)c2nc(-c3ccc4ccccc4c3)cs2)c([N+](=O)[O-])c1.

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

The InChIKey is SWQQUTUVQVGUDT-QGOAFFKASA-N. The full InChI is InChI=1S/C23H16N4O3S/c1-30-19-8-9-20(22(11-19)27(28)29)25-13-18(12-24)23-26-21(14-31-23)17-7-6-15-4-2-3-5-16(15)10-17/h2-11,13-14,25H,1H3/b18-13+.

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

(E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 428.47 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6272402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).