6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H26N4O2S — CID 23789928

About 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23789928) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23789928
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CCC(CC)=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(C)c(C)c1
• InChI: InChI=1S/C24H26N4O2S/c1-5-18(6-2)27-28-21(17-8-10-22-20(12-17)26-23(29)13-30-22)14-31-24(28)25-19-9-7-15(3)16(4)11-19/h7-12,14H,5-6,13H2,1-4H3,(H,26,29)/b25-24-
• InChIKey: CSBXBJYDVACKEC-IZHYLOQSSA-N
• XLogP: 5.42
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23789928) is 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCC(CC)=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(C)c(C)c1.

What is the InChIKey of 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is CSBXBJYDVACKEC-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-5-18(6-2)27-28-21(17-8-10-22-20(12-17)26-23(29)13-30-22)14-31-24(28)25-19-9-7-15(3)16(4)11-19/h7-12,14H,5-6,13H2,1-4H3,(H,26,29)/b25-24-.

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

6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 434.57 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23789928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).