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

C25H13FN4O3S2 — CID 44943830

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide (PubChem CID 44943830) has the molecular formula C25H13FN4O3S2 and a molecular weight of 500.54 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 44943830
• Molecular Formula: C25H13FN4O3S2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.04
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide
• SMILES: O=C(c1nc2ccccc2s1)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C25H13FN4O3S2/c26-15-9-10-18-21(11-15)35-25(29-18)30(24(32)23-28-17-6-2-4-8-20(17)34-23)27-12-14-13-33-19-7-3-1-5-16(19)22(14)31/h1-13H/b27-12+
• InChIKey: KXXKKGCPITYZGV-KKMKTNMSSA-N
• XLogP: 5.83
• TPSA: 88.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	5.83
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-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide (CID 44943830) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide.

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

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide is O=C(c1nc2ccccc2s1)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1.

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

The InChIKey is KXXKKGCPITYZGV-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H13FN4O3S2/c26-15-9-10-18-21(11-15)35-25(29-18)30(24(32)23-28-17-6-2-4-8-20(17)34-23)27-12-14-13-33-19-7-3-1-5-16(19)22(14)31/h1-13H/b27-12+.

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 5.83, 4 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)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 44943830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).