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

C8H10N6OS2 — CID 168656574

IUPAC4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
SMILESCSc1nsc(N2CC(CN=[N+]=[N-])CC2=O)n1
InChIInChI=1S/C8H10N6OS2/c1-16-7-11-8(17-12-7)14-4-5(2-6(14)15)3-10-13-9/h5H,2-4H2,1H3
InChIKeyRURBFRCOZOGEHE-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.92
Rot. Bonds4

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

4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one (PubChem CID 168656574) has the molecular formula C8H10N6OS2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
PubChem CID168656574
Molecular FormulaC8H10N6OS2
Molecular Weight270.34 g/mol
Exact Mass270.04
IUPAC Name4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
SMILESCSc1nsc(N2CC(CN=[N+]=[N-])CC2=O)n1
InChIInChI=1S/C8H10N6OS2/c1-16-7-11-8(17-12-7)14-4-5(2-6(14)15)3-10-13-9/h5H,2-4H2,1H3
InChIKeyRURBFRCOZOGEHE-UHFFFAOYSA-N
XLogP1.92
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one (CID 168656574) is 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one is CSc1nsc(N2CC(CN=[N+]=[N-])CC2=O)n1.
What is the InChIKey of 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The InChIKey is RURBFRCOZOGEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6OS2/c1-16-7-11-8(17-12-7)14-4-5(2-6(14)15)3-10-13-9/h5H,2-4H2,1H3.
What are the key properties of 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one has a molecular weight of 270.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168656574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).