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

C13H12FN3O3S2 — CID 168677915

IUPAC[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nnc(-c2ccccc2)s1
InChIInChI=1S/C13H12FN3O3S2/c14-22(19,20)8-9-6-11(18)17(7-9)13-16-15-12(21-13)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyJOAASYXOMYJRJE-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.86
Rot. Bonds4

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

[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677915) has the molecular formula C13H12FN3O3S2 and a molecular weight of 341.39 g/mol. Its IUPAC name is [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677915
Molecular FormulaC13H12FN3O3S2
Molecular Weight341.39 g/mol
Exact Mass341.03
IUPAC Name[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nnc(-c2ccccc2)s1
InChIInChI=1S/C13H12FN3O3S2/c14-22(19,20)8-9-6-11(18)17(7-9)13-16-15-12(21-13)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyJOAASYXOMYJRJE-UHFFFAOYSA-N
XLogP1.86
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676065
[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673489
[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677843
[5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675297
4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168509727
[5-oxo-1-(6-phenyl-3-pyridinyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677109
[1-(1-methyl-3-phenylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676288
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
[5-oxo-1-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677787
[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677837
[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677418

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677915) is [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1nnc(-c2ccccc2)s1.
What is the InChIKey of [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is JOAASYXOMYJRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S2/c14-22(19,20)8-9-6-11(18)17(7-9)13-16-15-12(21-13)10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 341.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).