[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C9H14N4O3S3 — CID 168680883

IUPAC[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCCSc1nnc(N2CC(CS(N)(=O)=O)CC2=O)s1
InChIInChI=1S/C9H14N4O3S3/c1-2-17-9-12-11-8(18-9)13-4-6(3-7(13)14)5-19(10,15)16/h6H,2-5H2,1H3,(H2,10,15,16)
InChIKeyALLCAODHYYJNGJ-UHFFFAOYSA-N
MW322.44 g/mol
LogP0.29
Rot. Bonds5

About [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168680883) has the molecular formula C9H14N4O3S3 and a molecular weight of 322.44 g/mol. Its IUPAC name is [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168680883
Molecular FormulaC9H14N4O3S3
Molecular Weight322.44 g/mol
Exact Mass322.02
IUPAC Name[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCCSc1nnc(N2CC(CS(N)(=O)=O)CC2=O)s1
InChIInChI=1S/C9H14N4O3S3/c1-2-17-9-12-11-8(18-9)13-4-6(3-7(13)14)5-19(10,15)16/h6H,2-5H2,1H3,(H2,10,15,16)
InChIKeyALLCAODHYYJNGJ-UHFFFAOYSA-N
XLogP0.29
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168717128
4-amino-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168699321
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662181
[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672780
[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672891
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673567
4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168687429
[5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675297
N,N,4-trimethyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 168681555
[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683300
[1-(5-amino-1-methyl-1,2,4-triazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681788
[1-(5-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681706

Frequently Asked Questions

What is the IUPAC name of [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168680883) is [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is CCSc1nnc(N2CC(CS(N)(=O)=O)CC2=O)s1.
What is the InChIKey of [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ALLCAODHYYJNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S3/c1-2-17-9-12-11-8(18-9)13-4-6(3-7(13)14)5-19(10,15)16/h6H,2-5H2,1H3,(H2,10,15,16).
What are the key properties of [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 322.44 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168680883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).