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

C22H12BrFN4OS2 — CID 44942220

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide (PubChem CID 44942220) has the molecular formula C22H12BrFN4OS2 and a molecular weight of 511.40 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 44942220
• Molecular Formula: C22H12BrFN4OS2
• Molecular Weight: 511.40 g/mol
• Exact Mass: 509.96
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
• SMILES: O=C(c1nc2ccccc2s1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H12BrFN4OS2/c23-14-7-10-17-19(11-14)31-22(27-17)28(25-12-13-5-8-15(24)9-6-13)21(29)20-26-16-3-1-2-4-18(16)30-20/h1-12H/b25-12+
• InChIKey: FCEGMAVRFSBUIO-BRJLIKDPSA-N
• XLogP: 6.49
• TPSA: 58.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.40
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide (CID 44942220) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide is O=C(c1nc2ccccc2s1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is FCEGMAVRFSBUIO-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H12BrFN4OS2/c23-14-7-10-17-19(11-14)31-22(27-17)28(25-12-13-5-8-15(24)9-6-13)21(29)20-26-16-3-1-2-4-18(16)30-20/h1-12H/b25-12+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 511.40 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 44942220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).