amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C26H34N4O7S — CID 149027720

About amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 149027720) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 149027720
• Molecular Formula: C26H34N4O7S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.21
• IUPAC Name: amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccccc3N2CCCS(=O)(=O)ON)C(=O)N(CCCC)C1=O
• InChI: InChI=1S/C26H34N4O7S/c1-3-5-16-29-24(31)20(25(32)30(26(29)33)17-6-4-2)12-7-10-15-23-28(18-11-19-38(34,35)37-27)21-13-8-9-14-22(21)36-23/h7-10,12-15H,3-6,11,16-19,27H2,1-2H3/b10-7+,23-15-
• InChIKey: QESQXMYHPGHUEM-DXDRQYPZSA-N
• XLogP: 3.21
• TPSA: 139.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.21
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': '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 amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 149027720) is amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccccc3N2CCCS(=O)(=O)ON)C(=O)N(CCCC)C1=O.

What is the InChIKey of amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is QESQXMYHPGHUEM-DXDRQYPZSA-N. The full InChI is InChI=1S/C26H34N4O7S/c1-3-5-16-29-24(31)20(25(32)30(26(29)33)17-6-4-2)12-7-10-15-23-28(18-11-19-38(34,35)37-27)21-13-8-9-14-22(21)36-23/h7-10,12-15H,3-6,11,16-19,27H2,1-2H3/b10-7+,23-15-.

What are the key properties of amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 546.65 g/mol, XLogP of 3.21, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 149027720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).