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

C23H25N3O2S — CID 23848113

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

6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23848113) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23848113
• Molecular Formula: C23H25N3O2S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.17
• IUPAC Name: 6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(C)cc1C
• InChI: InChI=1S/C23H25N3O2S/c1-5-16(4)26-20(17-7-9-21-19(11-17)24-22(27)12-28-21)13-29-23(26)25-18-8-6-14(2)10-15(18)3/h6-11,13,16H,5,12H2,1-4H3,(H,24,27)/b25-23-
• InChIKey: PCPLYJHDQNRHAA-BZZOAKBMSA-N
• XLogP: 5.37
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23848113) is 6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(C)cc1C.

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

The InChIKey is PCPLYJHDQNRHAA-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-5-16(4)26-20(17-7-9-21-19(11-17)24-22(27)12-28-21)13-29-23(26)25-18-8-6-14(2)10-15(18)3/h6-11,13,16H,5,12H2,1-4H3,(H,24,27)/b25-23-.

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

6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 407.54 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23848113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).