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

C10H9N4O5S6- — CID 58721446

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

2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 58721446) has the molecular formula C10H9N4O5S6- and a molecular weight of 457.61 g/mol. Its IUPAC name is 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
• PubChem CID: 58721446
• Molecular Formula: C10H9N4O5S6-
• Molecular Weight: 457.61 g/mol
• Exact Mass: 456.89
• IUPAC Name: 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
• SMILES: CC(Sc1nnc(S[S+](O)c2nnc(SC(C)C(=O)[O-])s2)s1)C(=O)[O-]
• InChI: 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/h3-4,19H,1-2H3,(H-,15,16,17,18)/p-1
• InChIKey: SFMGBRLZRMWMCN-UHFFFAOYSA-M
• XLogP: 0.01
• TPSA: 152.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The IUPAC name of 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 58721446) is 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-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]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The canonical SMILES for 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CC(Sc1nnc(S[S+](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]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The InChIKey is SFMGBRLZRMWMCN-UHFFFAOYSA-M. 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/h3-4,19H,1-2H3,(H-,15,16,17,18)/p-1.

What are the key properties of 2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

2-[[5-[[5-(1-carboxylatoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 457.61 g/mol, XLogP of 0.01, 9 rotatable bonds, 1 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]-hydroxysulfonio]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 58721446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).