[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H11FN2O3S2 — CID 168677843

IUPAC[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nc2ccccc2s1
InChIInChI=1S/C12H11FN2O3S2/c13-20(17,18)7-8-5-11(16)15(6-8)12-14-9-3-1-2-4-10(9)19-12/h1-4,8H,5-7H2
InChIKeyJXQLZCFJMXFKEG-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.95
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677843) has the molecular formula C12H11FN2O3S2 and a molecular weight of 314.36 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677843
Molecular FormulaC12H11FN2O3S2
Molecular Weight314.36 g/mol
Exact Mass314.02
IUPAC Name[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nc2ccccc2s1
InChIInChI=1S/C12H11FN2O3S2/c13-20(17,18)7-8-5-11(16)15(6-8)12-14-9-3-1-2-4-10(9)19-12/h1-4,8H,5-7H2
InChIKeyJXQLZCFJMXFKEG-UHFFFAOYSA-N
XLogP1.95
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677843) is [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1nc2ccccc2s1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is JXQLZCFJMXFKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S2/c13-20(17,18)7-8-5-11(16)15(6-8)12-14-9-3-1-2-4-10(9)19-12/h1-4,8H,5-7H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 314.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).