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

C24H18N4O3S2 — CID 44946020

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 44946020) has the molecular formula C24H18N4O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 44946020
• Molecular Formula: C24H18N4O3S2
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.08
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2ccc3ncsc3c2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C24H18N4O3S2/c1-30-17-6-3-15(4-7-17)13-26-28(23(29)16-5-9-19-21(11-16)32-14-25-19)24-27-20-10-8-18(31-2)12-22(20)33-24/h3-14H,1-2H3/b26-13+
• InChIKey: XUAREOCZALZNIY-LGJNPRDNSA-N
• XLogP: 5.60
• TPSA: 76.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (CID 44946020) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

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

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is COc1ccc(/C=N/N(C(=O)c2ccc3ncsc3c2)c2nc3ccc(OC)cc3s2)cc1.

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

The InChIKey is XUAREOCZALZNIY-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H18N4O3S2/c1-30-17-6-3-15(4-7-17)13-26-28(23(29)16-5-9-19-21(11-16)32-14-25-19)24-27-20-10-8-18(31-2)12-22(20)33-24/h3-14H,1-2H3/b26-13+.

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44946020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).