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

C10H10N4O4S6 — CID 58721445

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

2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 58721445) has the molecular formula C10H10N4O4S6 and a molecular weight of 442.62 g/mol. Its IUPAC name is 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 58721445
• Molecular Formula: C10H10N4O4S6
• Molecular Weight: 442.62 g/mol
• Exact Mass: 441.90
• IUPAC Name: 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• SMILES: CC(Sc1nnc(SSc2nnc(SC(C)C(=O)O)s2)s1)C(=O)O
• InChI: InChI=1S/C10H10N4O4S6/c1-3(5(15)16)19-7-11-13-9(21-7)23-24-10-14-12-8(22-10)20-4(2)6(17)18/h3-4H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: DDKNIIVVHPLICE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 126.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 58721445) is 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-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]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nnc(SSc2nnc(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]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is DDKNIIVVHPLICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S6/c1-3(5(15)16)19-7-11-13-9(21-7)23-24-10-14-12-8(22-10)20-4(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]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

2-[[5-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 442.62 g/mol, XLogP of 3.32, 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]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 58721445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).