6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C28H27N3O3S — CID 2436633

About 6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2436633) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 2436633
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: 6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: COc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@@H](C)CCc2ccccc2)cc1
• InChI: InChI=1S/C28H27N3O3S/c1-19(8-9-20-6-4-3-5-7-20)31-25(21-10-15-26-24(16-21)30-27(32)17-34-26)18-35-28(31)29-22-11-13-23(33-2)14-12-22/h3-7,10-16,18-19H,8-9,17H2,1-2H3,(H,30,32)/b29-28-/t19-/m0/s1
• InChIKey: XEFNRHLMYBKBMA-LTYGUSDISA-N
• XLogP: 5.98
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2436633) is 6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@@H](C)CCc2ccccc2)cc1.

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

The InChIKey is XEFNRHLMYBKBMA-LTYGUSDISA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-19(8-9-20-6-4-3-5-7-20)31-25(21-10-15-26-24(16-21)30-27(32)17-34-26)18-35-28(31)29-22-11-13-23(33-2)14-12-22/h3-7,10-16,18-19H,8-9,17H2,1-2H3,(H,30,32)/b29-28-/t19-/m0/s1.

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

6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 485.61 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2436633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).