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

C11H13N3O4S2 — CID 43827202

IUPAC3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCc1nnc(N2C(=O)CC(SCCC(=O)O)C2=O)s1
InChIInChI=1S/C11H13N3O4S2/c1-2-7-12-13-11(20-7)14-8(15)5-6(10(14)18)19-4-3-9(16)17/h6H,2-5H2,1H3,(H,16,17)
InChIKeyMGWPYGZSIPATMD-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.94
Rot. Bonds6

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

3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43827202) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43827202
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCc1nnc(N2C(=O)CC(SCCC(=O)O)C2=O)s1
InChIInChI=1S/C11H13N3O4S2/c1-2-7-12-13-11(20-7)14-8(15)5-6(10(14)18)19-4-3-9(16)17/h6H,2-5H2,1H3,(H,16,17)
InChIKeyMGWPYGZSIPATMD-UHFFFAOYSA-N
XLogP0.94
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.94
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-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43827202) is 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CCc1nnc(N2C(=O)CC(SCCC(=O)O)C2=O)s1.
What is the InChIKey of 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is MGWPYGZSIPATMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-2-7-12-13-11(20-7)14-8(15)5-6(10(14)18)19-4-3-9(16)17/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 315.38 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43827202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).