N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide

C25H15FN4O3S2 — CID 44943615

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide (PubChem CID 44943615) has the molecular formula C25H15FN4O3S2 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide
• PubChem CID: 44943615
• Molecular Formula: C25H15FN4O3S2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.06
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide
• SMILES: O=C(c1ccc(-c2ccccc2)cc1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C25H15FN4O3S2/c26-19-10-12-21-22(14-19)35-25(28-21)29(27-15-20-11-13-23(34-20)30(32)33)24(31)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15H/b27-15+
• InChIKey: TXKNZWJTMUYOAS-JFLMPSFJSA-N
• XLogP: 6.75
• TPSA: 88.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide (CID 44943615) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide is O=C(c1ccc(-c2ccccc2)cc1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(F)cc2s1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide?

The InChIKey is TXKNZWJTMUYOAS-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H15FN4O3S2/c26-19-10-12-21-22(14-19)35-25(28-21)29(27-15-20-11-13-23(34-20)30(32)33)24(31)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15H/b27-15+.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide has a molecular weight of 502.55 g/mol, XLogP of 6.75, 6 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)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide is sourced from PubChem (CID 44943615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).