1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione

C26H33N3O7S — CID 59787327

About 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione

1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 59787327) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 59787327
• Molecular Formula: C26H33N3O7S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.20
• IUPAC Name: 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccccc3N2CCCSOOO)C(=O)N(CCCC)C1=O
• InChI: InChI=1S/C26H33N3O7S/c1-3-5-16-28-24(30)20(25(31)29(26(28)32)17-6-4-2)12-7-10-15-23-27(18-11-19-37-36-35-33)21-13-8-9-14-22(21)34-23/h7-10,12-15,33H,3-6,11,16-19H2,1-2H3/b10-7+,23-15-
• InChIKey: SBQKMYRFDOTPTA-DXDRQYPZSA-N
• XLogP: 5.06
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 59787327) is 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccccc3N2CCCSOOO)C(=O)N(CCCC)C1=O.

What is the InChIKey of 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is SBQKMYRFDOTPTA-DXDRQYPZSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-3-5-16-28-24(30)20(25(31)29(26(28)32)17-6-4-2)12-7-10-15-23-27(18-11-19-37-36-35-33)21-13-8-9-14-22(21)34-23/h7-10,12-15,33H,3-6,11,16-19H2,1-2H3/b10-7+,23-15-.

What are the key properties of 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione?

1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 531.63 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59787327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).