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

C10H10N4O4S6 — CID 58721481

IUPAC3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(SSc2nnc(SCCC(=O)O)s2)s1
InChIInChI=1S/C10H10N4O4S6/c15-5(16)1-3-19-7-11-13-9(21-7)23-24-10-14-12-8(22-10)20-4-2-6(17)18/h1-4H2,(H,15,16)(H,17,18)
InChIKeyTUOURODEHDNEHW-UHFFFAOYSA-N
MW442.62 g/mol
LogP3.32
Rot. Bonds11

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

3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 58721481) has the molecular formula C10H10N4O4S6 and a molecular weight of 442.62 g/mol. Its IUPAC name is 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID58721481
Molecular FormulaC10H10N4O4S6
Molecular Weight442.62 g/mol
Exact Mass441.90
IUPAC Name3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(SSc2nnc(SCCC(=O)O)s2)s1
InChIInChI=1S/C10H10N4O4S6/c15-5(16)1-3-19-7-11-13-9(21-7)23-24-10-14-12-8(22-10)20-4-2-6(17)18/h1-4H2,(H,15,16)(H,17,18)
InChIKeyTUOURODEHDNEHW-UHFFFAOYSA-N
XLogP3.32
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 58721481) is 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(SSc2nnc(SCCC(=O)O)s2)s1.
What is the InChIKey of 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is TUOURODEHDNEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S6/c15-5(16)1-3-19-7-11-13-9(21-7)23-24-10-14-12-8(22-10)20-4-2-6(17)18/h1-4H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-[[5-(2-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, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 58721481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).