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

C23H15FN4O2S2 — CID 44943597

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 44943597) has the molecular formula C23H15FN4O2S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 44943597
• Molecular Formula: C23H15FN4O2S2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.06
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2ccc3ncsc3c2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C23H15FN4O2S2/c1-30-17-6-2-14(3-7-17)12-26-28(23-27-19-9-5-16(24)11-21(19)32-23)22(29)15-4-8-18-20(10-15)31-13-25-18/h2-13H,1H3/b26-12+
• InChIKey: NKEONTWMMJUCRD-RPPGKUMJSA-N
• XLogP: 5.73
• 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	462.53
LogP ≤ 5	5.73
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-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (CID 44943597) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

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

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

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

The InChIKey is NKEONTWMMJUCRD-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H15FN4O2S2/c1-30-17-6-2-14(3-7-17)12-26-28(23-27-19-9-5-16(24)11-21(19)32-23)22(29)15-4-8-18-20(10-15)31-13-25-18/h2-13H,1H3/b26-12+.

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44943597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).