2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C10H8N4O5S6-2 — CID 58721484

IUPAC2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCC(Sc1nnc(SS(=O)c2nnc(SC(C)C(=O)[O-])s2)s1)C(=O)[O-]
InChIInChI=1S/C10H10N4O5S6/c1-3(5(15)16)20-7-11-13-9(22-7)24-25(19)10-14-12-8(23-10)21-4(2)6(17)18/h3-4H,1-2H3,(H,15,16)(H,17,18)/p-2
InChIKeyXRUIOHMBKPBJAH-UHFFFAOYSA-L
MW456.60 g/mol
LogP-0.33
Rot. Bonds9

About 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 58721484) has the molecular formula C10H8N4O5S6-2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID58721484
Molecular FormulaC10H8N4O5S6-2
Molecular Weight456.60 g/mol
Exact Mass455.88
IUPAC Name2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCC(Sc1nnc(SS(=O)c2nnc(SC(C)C(=O)[O-])s2)s1)C(=O)[O-]
InChIInChI=1S/C10H10N4O5S6/c1-3(5(15)16)20-7-11-13-9(22-7)24-25(19)10-14-12-8(23-10)21-4(2)6(17)18/h3-4H,1-2H3,(H,15,16)(H,17,18)/p-2
InChIKeyXRUIOHMBKPBJAH-UHFFFAOYSA-L
XLogP-0.33
TPSA148.89 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 58721484) is 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CC(Sc1nnc(SS(=O)c2nnc(SC(C)C(=O)[O-])s2)s1)C(=O)[O-].
What is the InChIKey of 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is XRUIOHMBKPBJAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H10N4O5S6/c1-3(5(15)16)20-7-11-13-9(22-7)24-25(19)10-14-12-8(23-10)21-4(2)6(17)18/h3-4H,1-2H3,(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 456.60 g/mol, XLogP of -0.33, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 58721484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).