N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide

C20H13Cl2N3O2S2 — CID 44945159

About N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide

N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (PubChem CID 44945159) has the molecular formula C20H13Cl2N3O2S2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
• PubChem CID: 44945159
• Molecular Formula: C20H13Cl2N3O2S2
• Molecular Weight: 462.38 g/mol
• Exact Mass: 460.98
• IUPAC Name: N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3cc(Cl)sc3Cl)sc2c1
• InChI: InChI=1S/C20H13Cl2N3O2S2/c1-27-13-7-8-15-16(9-13)28-20(24-15)25(23-11-12-5-3-2-4-6-12)19(26)14-10-17(21)29-18(14)22/h2-11H,1H3/b23-11+
• InChIKey: OHJSLWPTBDTNFM-FOKLQQMPSA-N
• XLogP: 6.35
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?

The IUPAC name of N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (CID 44945159) is N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

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

The canonical SMILES for N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is COc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3cc(Cl)sc3Cl)sc2c1.

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

The InChIKey is OHJSLWPTBDTNFM-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2S2/c1-27-13-7-8-15-16(9-13)28-20(24-15)25(23-11-12-5-3-2-4-6-12)19(26)14-10-17(21)29-18(14)22/h2-11H,1H3/b23-11+.

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

N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide has a molecular weight of 462.38 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 44945159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).