(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C24H18N4O4S — CID 44945130

About (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 44945130) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 44945130
• Molecular Formula: C24H18N4O4S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.10
• IUPAC Name: (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccccc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C24H18N4O4S/c1-32-20-11-12-21-22(15-20)33-24(26-21)27(25-16-18-6-3-2-4-7-18)23(29)13-10-17-8-5-9-19(14-17)28(30)31/h2-16H,1H3/b13-10+,25-16+
• InChIKey: UPTSXAFHKVRADE-XFTPPKQVSA-N
• XLogP: 5.29
• TPSA: 97.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 44945130) is (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is COc1ccc2nc(N(/N=C/c3ccccc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is UPTSXAFHKVRADE-XFTPPKQVSA-N. The full InChI is InChI=1S/C24H18N4O4S/c1-32-20-11-12-21-22(15-20)33-24(26-21)27(25-16-18-6-3-2-4-7-18)23(29)13-10-17-8-5-9-19(14-17)28(30)31/h2-16H,1H3/b13-10+,25-16+.

What are the key properties of (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 458.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 44945130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).