N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide

C23H16N4O2S2 — CID 44945132

About N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide

N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide (PubChem CID 44945132) has the molecular formula C23H16N4O2S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
• PubChem CID: 44945132
• Molecular Formula: C23H16N4O2S2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.07
• IUPAC Name: N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3nc4ccccc4s3)sc2c1
• InChI: InChI=1S/C23H16N4O2S2/c1-29-16-11-12-18-20(13-16)31-23(26-18)27(24-14-15-7-3-2-4-8-15)22(28)21-25-17-9-5-6-10-19(17)30-21/h2-14H,1H3/b24-14+
• InChIKey: XMNUTJROBDTQPS-ZVHZXABRSA-N
• XLogP: 5.60
• TPSA: 67.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide (CID 44945132) is N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide.

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

The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide is COc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3nc4ccccc4s3)sc2c1.

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

The InChIKey is XMNUTJROBDTQPS-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H16N4O2S2/c1-29-16-11-12-18-20(13-16)31-23(26-18)27(24-14-15-7-3-2-4-8-15)22(28)21-25-17-9-5-6-10-19(17)30-21/h2-14H,1H3/b24-14+.

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

N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 44945132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).