6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C28H18F2N4O2S — CID 23764226

About 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23764226) has the molecular formula C28H18F2N4O2S and a molecular weight of 512.54 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23764226
• Molecular Formula: C28H18F2N4O2S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.11
• IUPAC Name: 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4F)n3N=Cc3cccc4ccccc34)cc2N1
• InChI: InChI=1S/C28H18F2N4O2S/c29-20-9-10-23(22(30)13-20)33-28-34(31-14-19-6-3-5-17-4-1-2-7-21(17)19)25(16-37-28)18-8-11-26-24(12-18)32-27(35)15-36-26/h1-14,16H,15H2,(H,32,35)/b31-14?,33-28-
• InChIKey: XEQVLXUUDBTNNG-SDYCRYQWSA-N
• XLogP: 6.09
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	6.09
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-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23764226) is 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4F)n3N=Cc3cccc4ccccc34)cc2N1.

What is the InChIKey of 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is XEQVLXUUDBTNNG-SDYCRYQWSA-N. The full InChI is InChI=1S/C28H18F2N4O2S/c29-20-9-10-23(22(30)13-20)33-28-34(31-14-19-6-3-5-17-4-1-2-7-21(17)19)25(16-37-28)18-8-11-26-24(12-18)32-27(35)15-36-26/h1-14,16H,15H2,(H,32,35)/b31-14?,33-28-.

What are the key properties of 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 512.54 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23764226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).