6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C32H31N5O3S — CID 23793584

About 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23793584) has the molecular formula C32H31N5O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23793584
• Molecular Formula: C32H31N5O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.21
• IUPAC Name: 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1c(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C(C)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C32H31N5O3S/c1-21(14-15-23-10-6-4-7-11-23)36-27(24-16-17-28-26(18-24)33-29(38)19-40-28)20-41-32(36)34-30-22(2)35(3)37(31(30)39)25-12-8-5-9-13-25/h4-13,16-18,20-21H,14-15,19H2,1-3H3,(H,33,38)/b34-32-
• InChIKey: HZZAPWNRLBHYJS-YJKCNMNRSA-N
• XLogP: 5.77
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23793584) is 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1c(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C(C)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is HZZAPWNRLBHYJS-YJKCNMNRSA-N. The full InChI is InChI=1S/C32H31N5O3S/c1-21(14-15-23-10-6-4-7-11-23)36-27(24-16-17-28-26(18-24)33-29(38)19-40-28)20-41-32(36)34-30-22(2)35(3)37(31(30)39)25-12-8-5-9-13-25/h4-13,16-18,20-21H,14-15,19H2,1-3H3,(H,33,38)/b34-32-.

What are the key properties of 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 565.70 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23793584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).