4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid

C10H12N6O4S4 — CID 3742434

IUPAC4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid
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)
InChIKeyRIPYTPLCEZKJNE-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.69
Rot. Bonds11

About 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid

4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid (PubChem CID 3742434) has the molecular formula C10H12N6O4S4 and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid
PubChem CID3742434
Molecular FormulaC10H12N6O4S4
Molecular Weight408.51 g/mol
Exact Mass407.98
IUPAC Name4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid
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)
InChIKeyRIPYTPLCEZKJNE-UHFFFAOYSA-N
XLogP1.69
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid?
The IUPAC name of 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid (CID 3742434) is 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid?
The canonical SMILES for 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid is O=C(O)c1nsnc1NCCSSCCNc1nsnc1C(=O)O.
What is the InChIKey of 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid?
The InChIKey is RIPYTPLCEZKJNE-UHFFFAOYSA-N. 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).
What are the key properties of 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid?
4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid has a molecular weight of 408.51 g/mol, XLogP of 1.69, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 3742434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).