4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide

C33H24N4O2S — CID 6066360

About 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide

4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide (PubChem CID 6066360) has the molecular formula C33H24N4O2S and a molecular weight of 540.65 g/mol. Its IUPAC name is 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide
• PubChem CID: 6066360
• Molecular Formula: C33H24N4O2S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.16
• IUPAC Name: 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide
• SMILES: C/C(=N/NC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1)c1ccc2c(c1)Nc1ccccc1S2
• InChI: InChI=1S/C33H24N4O2S/c1-20(24-16-17-30-27(18-24)34-26-9-2-3-11-29(26)40-30)35-36-32(38)23-14-12-21(13-15-23)19-37-28-10-5-7-22-6-4-8-25(31(22)28)33(37)39/h2-18,34H,19H2,1H3,(H,36,38)/b35-20-
• InChIKey: KAGDJNZFHQJKTN-OJYCWLPVSA-N
• XLogP: 7.36
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide?

The IUPAC name of 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide (CID 6066360) is 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide.

What is the SMILES notation for 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide?

The canonical SMILES for 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide is C/C(=N/NC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1)c1ccc2c(c1)Nc1ccccc1S2.

What is the InChIKey of 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide?

The InChIKey is KAGDJNZFHQJKTN-OJYCWLPVSA-N. The full InChI is InChI=1S/C33H24N4O2S/c1-20(24-16-17-30-27(18-24)34-26-9-2-3-11-29(26)40-30)35-36-32(38)23-14-12-21(13-15-23)19-37-28-10-5-7-22-6-4-8-25(31(22)28)33(37)39/h2-18,34H,19H2,1H3,(H,36,38)/b35-20-.

What are the key properties of 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide?

4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide has a molecular weight of 540.65 g/mol, XLogP of 7.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide is sourced from PubChem (CID 6066360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).