4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

C7H9N3O2S2 — CID 168702408

IUPAC4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCSc1nnc(N2CC(O)CC2=O)s1
InChIInChI=1S/C7H9N3O2S2/c1-13-7-9-8-6(14-7)10-3-4(11)2-5(10)12/h4,11H,2-3H2,1H3
InChIKeyUAJYRPXOAUOUDV-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.36
Rot. Bonds2

About 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (PubChem CID 168702408) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
PubChem CID168702408
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Name4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCSc1nnc(N2CC(O)CC2=O)s1
InChIInChI=1S/C7H9N3O2S2/c1-13-7-9-8-6(14-7)10-3-4(11)2-5(10)12/h4,11H,2-3H2,1H3
InChIKeyUAJYRPXOAUOUDV-UHFFFAOYSA-N
XLogP0.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (CID 168702408) is 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is CSc1nnc(N2CC(O)CC2=O)s1.
What is the InChIKey of 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The InChIKey is UAJYRPXOAUOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c1-13-7-9-8-6(14-7)10-3-4(11)2-5(10)12/h4,11H,2-3H2,1H3.
What are the key properties of 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one has a molecular weight of 231.30 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168702408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).