3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C10H11N3O4S2 — CID 43827196

IUPAC3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1nnc(N2C(=O)CC(SCCC(=O)O)C2=O)s1
InChIInChI=1S/C10H11N3O4S2/c1-5-11-12-10(19-5)13-7(14)4-6(9(13)17)18-3-2-8(15)16/h6H,2-4H2,1H3,(H,15,16)
InChIKeyGNOOCFIWKRRWKY-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.69
Rot. Bonds5

About 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43827196) has the molecular formula C10H11N3O4S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43827196
Molecular FormulaC10H11N3O4S2
Molecular Weight301.35 g/mol
Exact Mass301.02
IUPAC Name3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1nnc(N2C(=O)CC(SCCC(=O)O)C2=O)s1
InChIInChI=1S/C10H11N3O4S2/c1-5-11-12-10(19-5)13-7(14)4-6(9(13)17)18-3-2-8(15)16/h6H,2-4H2,1H3,(H,15,16)
InChIKeyGNOOCFIWKRRWKY-UHFFFAOYSA-N
XLogP0.69
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43827196) is 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is Cc1nnc(N2C(=O)CC(SCCC(=O)O)C2=O)s1.
What is the InChIKey of 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is GNOOCFIWKRRWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S2/c1-5-11-12-10(19-5)13-7(14)4-6(9(13)17)18-3-2-8(15)16/h6H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 301.35 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43827196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).