2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C10H10N4O5S6 — CID 58721485

IUPAC2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
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)
InChIKeyXRUIOHMBKPBJAH-UHFFFAOYSA-N
MW458.62 g/mol
LogP2.33
Rot. Bonds9

About 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 58721485) has the molecular formula C10H10N4O5S6 and a molecular weight of 458.62 g/mol. Its IUPAC name is 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID58721485
Molecular FormulaC10H10N4O5S6
Molecular Weight458.62 g/mol
Exact Mass457.90
IUPAC Name2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
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)
InChIKeyXRUIOHMBKPBJAH-UHFFFAOYSA-N
XLogP2.33
TPSA143.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid 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 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 58721485) is 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid 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-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is XRUIOHMBKPBJAH-UHFFFAOYSA-N. 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).
What are the key properties of 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 458.62 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfinylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 58721485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).