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

C23H15N5O4S2 — CID 44945831

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 44945831) has the molecular formula C23H15N5O4S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 44945831
• Molecular Formula: C23H15N5O4S2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.06
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc4ncsc4c3)sc2c1
• InChI: InChI=1S/C23H15N5O4S2/c1-32-17-7-9-19-21(11-17)34-23(26-19)27(25-12-14-2-5-16(6-3-14)28(30)31)22(29)15-4-8-18-20(10-15)33-13-24-18/h2-13H,1H3/b25-12+
• InChIKey: CPBQQEUIDYDYER-BRJLIKDPSA-N
• XLogP: 5.50
• TPSA: 110.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (CID 44945831) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

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

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

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

The InChIKey is CPBQQEUIDYDYER-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H15N5O4S2/c1-32-17-7-9-19-21(11-17)34-23(26-19)27(25-12-14-2-5-16(6-3-14)28(30)31)22(29)15-4-8-18-20(10-15)33-13-24-18/h2-13H,1H3/b25-12+.

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44945831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).