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

C25H19BrN4O2S — CID 23791505

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

6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23791505) has the molecular formula C25H19BrN4O2S and a molecular weight of 519.42 g/mol. Its IUPAC name is 6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23791505
• Molecular Formula: C25H19BrN4O2S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.04
• IUPAC Name: 6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccccc1)c1ccccc1Br
• InChI: InChI=1S/C25H19BrN4O2S/c1-16(19-9-5-6-10-20(19)26)29-30-22(15-33-25(30)27-18-7-3-2-4-8-18)17-11-12-23-21(13-17)28-24(31)14-32-23/h2-13,15H,14H2,1H3,(H,28,31)/b27-25-,29-16?
• InChIKey: NEJPIFOCNRSZDC-XHHBWDDQSA-N
• XLogP: 5.81
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	5.81
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-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23791505) is 6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccccc1)c1ccccc1Br.

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

The InChIKey is NEJPIFOCNRSZDC-XHHBWDDQSA-N. The full InChI is InChI=1S/C25H19BrN4O2S/c1-16(19-9-5-6-10-20(19)26)29-30-22(15-33-25(30)27-18-7-3-2-4-8-18)17-11-12-23-21(13-17)28-24(31)14-32-23/h2-13,15H,14H2,1H3,(H,28,31)/b27-25-,29-16?.

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

6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 519.42 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23791505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).