sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C26H32N3NaO6S2 — CID 23665593

IUPACsodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCCCN1C(=O)C(=C/C=C\C=C2/Oc3ccccc3N2CCCS(=O)(=O)[O-])C(=O)N(CCCC)C1=S.[Na+]
InChIInChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/b10-7-,23-15-;
InChIKeyOSQUFVVXNRMSHL-UFZWEZEMSA-M
MW569.68 g/mol
LogP0.70
Rot. Bonds12

About sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 23665593) has the molecular formula C26H32N3NaO6S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID23665593
Molecular FormulaC26H32N3NaO6S2
Molecular Weight569.68 g/mol
Exact Mass569.16
IUPAC Namesodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCCCN1C(=O)C(=C/C=C\C=C2/Oc3ccccc3N2CCCS(=O)(=O)[O-])C(=O)N(CCCC)C1=S.[Na+]
InChIInChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/b10-7-,23-15-;
InChIKeyOSQUFVVXNRMSHL-UFZWEZEMSA-M
XLogP0.70
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 23665593) is sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-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)[O-])C(=O)N(CCCC)C1=S.[Na+].
What is the InChIKey of sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is OSQUFVVXNRMSHL-UFZWEZEMSA-M. The full InChI is InChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/b10-7-,23-15-;.
What are the key properties of sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 569.68 g/mol, XLogP of 0.70, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 23665593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).