6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C27H25N3O2S — CID 23989451

About 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23989451) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23989451
• Molecular Formula: C27H25N3O2S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.17
• IUPAC Name: 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CCCc2ccccc2)cc1
• InChI: InChI=1S/C27H25N3O2S/c1-19-9-12-22(13-10-19)28-27-30(15-5-8-20-6-3-2-4-7-20)24(18-33-27)21-11-14-25-23(16-21)29-26(31)17-32-25/h2-4,6-7,9-14,16,18H,5,8,15,17H2,1H3,(H,29,31)/b28-27-
• InChIKey: RSEITVFWMURCOS-DQSJHHFOSA-N
• XLogP: 5.72
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23989451) is 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CCCc2ccccc2)cc1.

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

The InChIKey is RSEITVFWMURCOS-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-19-9-12-22(13-10-19)28-27-30(15-5-8-20-6-3-2-4-7-20)24(18-33-27)21-11-14-25-23(16-21)29-26(31)17-32-25/h2-4,6-7,9-14,16,18H,5,8,15,17H2,1H3,(H,29,31)/b28-27-.

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

6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 455.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23989451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).