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

C31H28N6O5S — CID 135625663

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

6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135625663) has the molecular formula C31H28N6O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-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-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 135625663
• Molecular Formula: C31H28N6O5S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.18
• IUPAC Name: 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: COc1ccc(C(C)=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1
• InChI: InChI=1S/C31H28N6O5S/c1-18(23-12-11-22(41-4)15-26(23)38)34-36-25(20-10-13-27-24(14-20)32-28(39)16-42-27)17-43-31(36)33-29-19(2)35(3)37(30(29)40)21-8-6-5-7-9-21/h5-15,17,38H,16H2,1-4H3,(H,32,39)/b33-31-,34-18?
• InChIKey: LDUXIDCLROPTNG-KWSCUKGASA-N
• XLogP: 4.56
• TPSA: 124.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-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-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135625663) is 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-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-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-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-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(C(C)=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1.

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

The InChIKey is LDUXIDCLROPTNG-KWSCUKGASA-N. The full InChI is InChI=1S/C31H28N6O5S/c1-18(23-12-11-22(41-4)15-26(23)38)34-36-25(20-10-13-27-24(14-20)32-28(39)16-42-27)17-43-31(36)33-29-19(2)35(3)37(30(29)40)21-8-6-5-7-9-21/h5-15,17,38H,16H2,1-4H3,(H,32,39)/b33-31-,34-18?.

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

6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 596.67 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135625663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).