sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione

C21H13N4NaO3S — CID 57336053

IUPACsodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione
SMILESO=C1CC(=O)N(c2cccc(-c3nc(=S)o[nH]3)c2)c2ccc3ccccc3c2[N-]1.[Na+]
InChIInChI=1S/C21H14N4O3S.Na/c26-17-11-18(27)25(14-6-3-5-13(10-14)20-23-21(29)28-24-20)16-9-8-12-4-1-2-7-15(12)19(16)22-17;/h1-10H,11H2,(H2,22,23,24,26,29);/q;+1/p-1
InChIKeyMIBCQKIVVIBTLQ-UHFFFAOYSA-M
MW424.42 g/mol
LogP2.16
Rot. Bonds2

About sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione

sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione (PubChem CID 57336053) has the molecular formula C21H13N4NaO3S and a molecular weight of 424.42 g/mol. Its IUPAC name is sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione.

Molecular Properties

Compound Namesodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione
PubChem CID57336053
Molecular FormulaC21H13N4NaO3S
Molecular Weight424.42 g/mol
Exact Mass424.06
IUPAC Namesodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione
SMILESO=C1CC(=O)N(c2cccc(-c3nc(=S)o[nH]3)c2)c2ccc3ccccc3c2[N-]1.[Na+]
InChIInChI=1S/C21H14N4O3S.Na/c26-17-11-18(27)25(14-6-3-5-13(10-14)20-23-21(29)28-24-20)16-9-8-12-4-1-2-7-15(12)19(16)22-17;/h1-10H,11H2,(H2,22,23,24,26,29);/q;+1/p-1
InChIKeyMIBCQKIVVIBTLQ-UHFFFAOYSA-M
XLogP2.16
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione 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 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione?
The IUPAC name of sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione (CID 57336053) is sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione.
What is the SMILES notation for sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione?
The canonical SMILES for sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione is O=C1CC(=O)N(c2cccc(-c3nc(=S)o[nH]3)c2)c2ccc3ccccc3c2[N-]1.[Na+].
What is the InChIKey of sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione?
The InChIKey is MIBCQKIVVIBTLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14N4O3S.Na/c26-17-11-18(27)25(14-6-3-5-13(10-14)20-23-21(29)28-24-20)16-9-8-12-4-1-2-7-15(12)19(16)22-17;/h1-10H,11H2,(H2,22,23,24,26,29);/q;+1/p-1.
What are the key properties of sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione?
sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione has a molecular weight of 424.42 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]benzo[g][1,5]benzodiazepin-1-ide-2,4-dione is sourced from PubChem (CID 57336053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).