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

C27H23FN4O2S — CID 23818892

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

6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23818892) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23818892
• Molecular Formula: C27H23FN4O2S
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.15
• IUPAC Name: 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\CCc1ccccc1)c1cccc(F)c1
• InChI: InChI=1S/C27H23FN4O2S/c1-18(20-8-5-9-22(28)14-20)31-32-24(21-10-11-25-23(15-21)30-26(33)16-34-25)17-35-27(32)29-13-12-19-6-3-2-4-7-19/h2-11,14-15,17H,12-13,16H2,1H3,(H,30,33)/b29-27-,31-18?
• InChIKey: SRLWGQXDBMQIPP-QIMXBOFYSA-N
• XLogP: 5.10
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.10
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-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23818892) is 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\CCc1ccccc1)c1cccc(F)c1.

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

The InChIKey is SRLWGQXDBMQIPP-QIMXBOFYSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c1-18(20-8-5-9-22(28)14-20)31-32-24(21-10-11-25-23(15-21)30-26(33)16-34-25)17-35-27(32)29-13-12-19-6-3-2-4-7-19/h2-11,14-15,17H,12-13,16H2,1H3,(H,30,33)/b29-27-,31-18?.

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

6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 486.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23818892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).