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

C24H18N4O2S2 — CID 44944748

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

N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide (PubChem CID 44944748) has the molecular formula C24H18N4O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
• PubChem CID: 44944748
• Molecular Formula: C24H18N4O2S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.09
• IUPAC Name: N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2nc3ccccc3s2)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C24H18N4O2S2/c1-15-7-12-19-21(13-15)32-24(27-19)28(25-14-16-8-10-17(30-2)11-9-16)23(29)22-26-18-5-3-4-6-20(18)31-22/h3-14H,1-2H3/b25-14+
• InChIKey: MWDYMDOTOUKNQY-AFUMVMLFSA-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-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide (CID 44944748) is N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide.

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

The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide is COc1ccc(/C=N/N(C(=O)c2nc3ccccc3s2)c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is MWDYMDOTOUKNQY-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H18N4O2S2/c1-15-7-12-19-21(13-15)32-24(27-19)28(25-14-16-8-10-17(30-2)11-9-16)23(29)22-26-18-5-3-4-6-20(18)31-22/h3-14H,1-2H3/b25-14+.

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

N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-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-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 44944748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).