[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride

C10H14ClN3O3S3 — CID 168672780

IUPAC[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride
SMILESCCCSc1nnc(N2CC(CS(=O)(=O)Cl)CC2=O)s1
InChIInChI=1S/C10H14ClN3O3S3/c1-2-3-18-10-13-12-9(19-10)14-5-7(4-8(14)15)6-20(11,16)17/h7H,2-6H2,1H3
InChIKeyGZWQOPICXKKVEP-UHFFFAOYSA-N
MW355.89 g/mol
LogP1.96
Rot. Bonds6

About [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride

[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672780) has the molecular formula C10H14ClN3O3S3 and a molecular weight of 355.89 g/mol. Its IUPAC name is [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672780
Molecular FormulaC10H14ClN3O3S3
Molecular Weight355.89 g/mol
Exact Mass354.99
IUPAC Name[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride
SMILESCCCSc1nnc(N2CC(CS(=O)(=O)Cl)CC2=O)s1
InChIInChI=1S/C10H14ClN3O3S3/c1-2-3-18-10-13-12-9(19-10)14-5-7(4-8(14)15)6-20(11,16)17/h7H,2-6H2,1H3
InChIKeyGZWQOPICXKKVEP-UHFFFAOYSA-N
XLogP1.96
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 51.96
H-Bond Donors ≤ 50
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

4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168687429
[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672891
[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680883
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673567
[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674605
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662181
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)-5-oxopyrrolidine-3-sulfonamide
CID 168717128
[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673489
[5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675297
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662204
[1-(6-methylpyridazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673487

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride (CID 168672780) is [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride is CCCSc1nnc(N2CC(CS(=O)(=O)Cl)CC2=O)s1.
What is the InChIKey of [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is GZWQOPICXKKVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S3/c1-2-3-18-10-13-12-9(19-10)14-5-7(4-8(14)15)6-20(11,16)17/h7H,2-6H2,1H3.
What are the key properties of [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride?
[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 355.89 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).