N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide

C21H14N4O2S2 — CID 44944340

About N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide

N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 44944340) has the molecular formula C21H14N4O2S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
• PubChem CID: 44944340
• Molecular Formula: C21H14N4O2S2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.06
• IUPAC Name: N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccco3)C(=O)c3ccc4ncsc4c3)sc2c1
• InChI: InChI=1S/C21H14N4O2S2/c1-13-4-6-17-19(9-13)29-21(24-17)25(23-11-15-3-2-8-27-15)20(26)14-5-7-16-18(10-14)28-12-22-16/h2-12H,1H3/b23-11+
• InChIKey: HVLIRBOQDFHCIY-FOKLQQMPSA-N
• XLogP: 5.49
• TPSA: 71.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	5.49
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)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (CID 44944340) is N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.

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

The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is Cc1ccc2nc(N(/N=C/c3ccco3)C(=O)c3ccc4ncsc4c3)sc2c1.

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

The InChIKey is HVLIRBOQDFHCIY-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H14N4O2S2/c1-13-4-6-17-19(9-13)29-21(24-17)25(23-11-15-3-2-8-27-15)20(26)14-5-7-16-18(10-14)28-12-22-16/h2-12H,1H3/b23-11+.

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

N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44944340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).