N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide

C24H18N4O2S2 — CID 44945739

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 44945739) has the molecular formula C24H18N4O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 44945739
• Molecular Formula: C24H18N4O2S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.09
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc(C)cc3)C(=O)c3ccc4ncsc4c3)sc2c1
• InChI: InChI=1S/C24H18N4O2S2/c1-15-3-5-16(6-4-15)13-26-28(23(29)17-7-9-19-21(11-17)31-14-25-19)24-27-20-10-8-18(30-2)12-22(20)32-24/h3-14H,1-2H3/b26-13+
• InChIKey: OYQQCEYPBCUCAQ-LGJNPRDNSA-N
• XLogP: 5.90
• TPSA: 67.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	5.90
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-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (CID 44945739) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is COc1ccc2nc(N(/N=C/c3ccc(C)cc3)C(=O)c3ccc4ncsc4c3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?

The InChIKey is OYQQCEYPBCUCAQ-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H18N4O2S2/c1-15-3-5-16(6-4-15)13-26-28(23(29)17-7-9-19-21(11-17)31-14-25-19)24-27-20-10-8-18(30-2)12-22(20)32-24/h3-14H,1-2H3/b26-13+.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44945739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).