sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C23H22N3NaO6S2 — CID 56842797

IUPACsodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESO=C1/C(=C\C=C2\Oc3ccccc3N2CCCS(=O)(=O)[O-])N(CCO)C(=S)N1c1ccccc1.[Na+]
InChIInChI=1S/C23H23N3O6S2.Na/c27-15-14-25-19(22(28)26(23(25)33)17-7-2-1-3-8-17)11-12-21-24(13-6-16-34(29,30)31)18-9-4-5-10-20(18)32-21;/h1-5,7-12,27H,6,13-16H2,(H,29,30,31);/q;+1/p-1/b19-11+,21-12+;
InChIKeyCMKGDUPYPXXDAC-JJQRAXEFSA-M
MW523.57 g/mol
LogP-0.82
Rot. Bonds8

About sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 56842797) has the molecular formula C23H22N3NaO6S2 and a molecular weight of 523.57 g/mol. Its IUPAC name is sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID56842797
Molecular FormulaC23H22N3NaO6S2
Molecular Weight523.57 g/mol
Exact Mass523.08
IUPAC Namesodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESO=C1/C(=C\C=C2\Oc3ccccc3N2CCCS(=O)(=O)[O-])N(CCO)C(=S)N1c1ccccc1.[Na+]
InChIInChI=1S/C23H23N3O6S2.Na/c27-15-14-25-19(22(28)26(23(25)33)17-7-2-1-3-8-17)11-12-21-24(13-6-16-34(29,30)31)18-9-4-5-10-20(18)32-21;/h1-5,7-12,27H,6,13-16H2,(H,29,30,31);/q;+1/p-1/b19-11+,21-12+;
InChIKeyCMKGDUPYPXXDAC-JJQRAXEFSA-M
XLogP-0.82
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 56842797) is sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is O=C1/C(=C\C=C2\Oc3ccccc3N2CCCS(=O)(=O)[O-])N(CCO)C(=S)N1c1ccccc1.[Na+].
What is the InChIKey of sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is CMKGDUPYPXXDAC-JJQRAXEFSA-M. The full InChI is InChI=1S/C23H23N3O6S2.Na/c27-15-14-25-19(22(28)26(23(25)33)17-7-2-1-3-8-17)11-12-21-24(13-6-16-34(29,30)31)18-9-4-5-10-20(18)32-21;/h1-5,7-12,27H,6,13-16H2,(H,29,30,31);/q;+1/p-1/b19-11+,21-12+;.
What are the key properties of sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 523.57 g/mol, XLogP of -0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 56842797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).