N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

C24H13FN4O5S — CID 44943806

About N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 44943806) has the molecular formula C24H13FN4O5S and a molecular weight of 488.46 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• PubChem CID: 44943806
• Molecular Formula: C24H13FN4O5S
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.06
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C24H13FN4O5S/c25-16-8-9-19-21(11-16)35-24(27-19)28(23(31)14-4-3-5-17(10-14)29(32)33)26-12-15-13-34-20-7-2-1-6-18(20)22(15)30/h1-13H/b26-12+
• InChIKey: ZXHRMJSPYZLPNS-RPPGKUMJSA-N
• XLogP: 5.13
• TPSA: 118.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 44943806) is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

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

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is O=C(c1cccc([N+](=O)[O-])c1)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The InChIKey is ZXHRMJSPYZLPNS-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H13FN4O5S/c25-16-8-9-19-21(11-16)35-24(27-19)28(23(31)14-4-3-5-17(10-14)29(32)33)26-12-15-13-34-20-7-2-1-6-18(20)22(15)30/h1-13H/b26-12+.

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 488.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 44943806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).