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

C29H32N6O3S — CID 23795503

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

6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(heptan-4-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23795503) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(heptan-4-ylideneamino)-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-(heptan-4-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23795503
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(heptan-4-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CCCC(CCC)=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C29H32N6O3S/c1-5-10-21(11-6-2)32-34-24(20-14-15-25-23(16-20)30-26(36)17-38-25)18-39-29(34)31-27-19(3)33(4)35(28(27)37)22-12-8-7-9-13-22/h7-9,12-16,18H,5-6,10-11,17H2,1-4H3,(H,30,36)/b31-29-
• InChIKey: NLEYOBSUCSMIBG-YCNYHXFESA-N
• XLogP: 5.38
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(heptan-4-ylideneamino)-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-(heptan-4-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23795503) is 6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(heptan-4-ylideneamino)-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-(heptan-4-ylideneamino)-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-(heptan-4-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCCC(CCC)=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

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

The InChIKey is NLEYOBSUCSMIBG-YCNYHXFESA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-5-10-21(11-6-2)32-34-24(20-14-15-25-23(16-20)30-26(36)17-38-25)18-39-29(34)31-27-19(3)33(4)35(28(27)37)22-12-8-7-9-13-22/h7-9,12-16,18H,5-6,10-11,17H2,1-4H3,(H,30,36)/b31-29-.

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

6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(heptan-4-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 544.68 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(heptan-4-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23795503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).