4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate

C10H10N6O4S4-2 — CID 7033955

IUPAC4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate
SMILESO=C([O-])c1nsnc1NCCSSCCNc1nsnc1C(=O)[O-]
InChIInChI=1S/C10H12N6O4S4/c17-9(18)5-7(15-23-13-5)11-1-3-21-22-4-2-12-8-6(10(19)20)14-24-16-8/h1-4H2,(H,11,15)(H,12,16)(H,17,18)(H,19,20)/p-2
InChIKeyRIPYTPLCEZKJNE-UHFFFAOYSA-L
MW406.50 g/mol
LogP-0.98
Rot. Bonds11

About 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate

4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate (PubChem CID 7033955) has the molecular formula C10H10N6O4S4-2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate.

Molecular Properties

Compound Name4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate
PubChem CID7033955
Molecular FormulaC10H10N6O4S4-2
Molecular Weight406.50 g/mol
Exact Mass405.97
IUPAC Name4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate
SMILESO=C([O-])c1nsnc1NCCSSCCNc1nsnc1C(=O)[O-]
InChIInChI=1S/C10H12N6O4S4/c17-9(18)5-7(15-23-13-5)11-1-3-21-22-4-2-12-8-6(10(19)20)14-24-16-8/h1-4H2,(H,11,15)(H,12,16)(H,17,18)(H,19,20)/p-2
InChIKeyRIPYTPLCEZKJNE-UHFFFAOYSA-L
XLogP-0.98
TPSA155.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate 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 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate?
The IUPAC name of 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate (CID 7033955) is 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate.
What is the SMILES notation for 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate?
The canonical SMILES for 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate is O=C([O-])c1nsnc1NCCSSCCNc1nsnc1C(=O)[O-].
What is the InChIKey of 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate?
The InChIKey is RIPYTPLCEZKJNE-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12N6O4S4/c17-9(18)5-7(15-23-13-5)11-1-3-21-22-4-2-12-8-6(10(19)20)14-24-16-8/h1-4H2,(H,11,15)(H,12,16)(H,17,18)(H,19,20)/p-2.
What are the key properties of 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate?
4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate has a molecular weight of 406.50 g/mol, XLogP of -0.98, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-carboxylato-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylate is sourced from PubChem (CID 7033955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).