sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate

C10H11N4NaO4S2 — CID 160572480

IUPACsodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate
SMILESO=C1CCNN1.O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+]
InChIInChI=1S/C7H6N2O3S2.C3H6N2O.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;6-3-1-2-4-5-3;/h1-3H,(H2,8,9,13)(H,10,11,12);4H,1-2H2,(H,5,6);/q;;+1/p-1
InChIKeyRASODCVRKTWLQV-UHFFFAOYSA-M
MW338.35 g/mol
LogP-2.86
Rot. Bonds1

About sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate

sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate (PubChem CID 160572480) has the molecular formula C10H11N4NaO4S2 and a molecular weight of 338.35 g/mol. Its IUPAC name is sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate.

Molecular Properties

Compound Namesodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate
PubChem CID160572480
Molecular FormulaC10H11N4NaO4S2
Molecular Weight338.35 g/mol
Exact Mass338.01
IUPAC Namesodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate
SMILESO=C1CCNN1.O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+]
InChIInChI=1S/C7H6N2O3S2.C3H6N2O.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;6-3-1-2-4-5-3;/h1-3H,(H2,8,9,13)(H,10,11,12);4H,1-2H2,(H,5,6);/q;;+1/p-1
InChIKeyRASODCVRKTWLQV-UHFFFAOYSA-M
XLogP-2.86
TPSA129.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 5-2.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate?
The IUPAC name of sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate (CID 160572480) is sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate.
What is the SMILES notation for sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate?
The canonical SMILES for sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate is O=C1CCNN1.O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+].
What is the InChIKey of sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate?
The InChIKey is RASODCVRKTWLQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O3S2.C3H6N2O.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;6-3-1-2-4-5-3;/h1-3H,(H2,8,9,13)(H,10,11,12);4H,1-2H2,(H,5,6);/q;;+1/p-1.
What are the key properties of sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate?
sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate has a molecular weight of 338.35 g/mol, XLogP of -2.86, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;pyrazolidin-3-one;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate is sourced from PubChem (CID 160572480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).