6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H19BrN4O2S — CID 23910824

About 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23910824) has the molecular formula C25H19BrN4O2S and a molecular weight of 519.42 g/mol. Its IUPAC name is 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23910824
• Molecular Formula: C25H19BrN4O2S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.04
• IUPAC Name: 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(-c3cs/c(=N\Cc4ccccc4)n3N=Cc3cccc(Br)c3)cc2N1
• InChI: InChI=1S/C25H19BrN4O2S/c26-20-8-4-7-18(11-20)14-28-30-22(16-33-25(30)27-13-17-5-2-1-3-6-17)19-9-10-23-21(12-19)29-24(31)15-32-23/h1-12,14,16H,13,15H2,(H,29,31)/b27-25-,28-14?
• InChIKey: UNNCBAWEUZXAQO-ODHDWKIKSA-N
• XLogP: 5.29
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23910824) is 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\Cc4ccccc4)n3N=Cc3cccc(Br)c3)cc2N1.

What is the InChIKey of 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is UNNCBAWEUZXAQO-ODHDWKIKSA-N. The full InChI is InChI=1S/C25H19BrN4O2S/c26-20-8-4-7-18(11-20)14-28-30-22(16-33-25(30)27-13-17-5-2-1-3-6-17)19-9-10-23-21(12-19)29-24(31)15-32-23/h1-12,14,16H,13,15H2,(H,29,31)/b27-25-,28-14?.

What are the key properties of 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 519.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23910824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).