N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

C20H14N4O3S2 — CID 44943920

About N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 44943920) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
• PubChem CID: 44943920
• Molecular Formula: C20H14N4O3S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.05
• IUPAC Name: N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1
• InChI: InChI=1S/C20H14N4O3S2/c1-13-7-8-15-17(11-13)29-20(22-15)23(21-12-14-5-3-2-4-6-14)19(25)16-9-10-18(28-16)24(26)27/h2-12H,1H3/b21-12+
• InChIKey: IFHINKHMJJLDOI-CIAFOILYSA-N
• XLogP: 5.26
• TPSA: 88.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (CID 44943920) is N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?

The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is Cc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1.

What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?

The InChIKey is IFHINKHMJJLDOI-CIAFOILYSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c1-13-7-8-15-17(11-13)29-20(22-15)23(21-12-14-5-3-2-4-6-14)19(25)16-9-10-18(28-16)24(26)27/h2-12H,1H3/b21-12+.

What are the key properties of N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?

N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 5.26, 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-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 44943920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).