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

C28H27N7O3S — CID 23856166

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

6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23856166) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23856166
• Molecular Formula: C28H27N7O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.19
• IUPAC Name: 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1c(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CCCn2ccnc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H27N7O3S/c1-19-26(27(37)35(32(19)2)21-7-4-3-5-8-21)31-28-34(13-6-12-33-14-11-29-18-33)23(17-39-28)20-9-10-24-22(15-20)30-25(36)16-38-24/h3-5,7-11,14-15,17-18H,6,12-13,16H2,1-2H3,(H,30,36)/b31-28-
• InChIKey: VSLVLENTONBXLO-PNOGMODKSA-N
• XLogP: 3.86
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23856166) is 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1c(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CCCn2ccnc2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is VSLVLENTONBXLO-PNOGMODKSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-19-26(27(37)35(32(19)2)21-7-4-3-5-8-21)31-28-34(13-6-12-33-14-11-29-18-33)23(17-39-28)20-9-10-24-22(15-20)30-25(36)16-38-24/h3-5,7-11,14-15,17-18H,6,12-13,16H2,1-2H3,(H,30,36)/b31-28-.

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

6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 541.64 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3-imidazol-1-ylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23856166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).