1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C11H8F2N2O3S2 — CID 168716236

IUPAC1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1nc2cc(F)ccc2s1
InChIInChI=1S/C11H8F2N2O3S2/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2
InChIKeyKGXYVDSBDDZIBT-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.84
Rot. Bonds2

About 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168716236) has the molecular formula C11H8F2N2O3S2 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168716236
Molecular FormulaC11H8F2N2O3S2
Molecular Weight318.33 g/mol
Exact Mass317.99
IUPAC Name1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1nc2cc(F)ccc2s1
InChIInChI=1S/C11H8F2N2O3S2/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2
InChIKeyKGXYVDSBDDZIBT-UHFFFAOYSA-N
XLogP1.84
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716233
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168686641
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714383
[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674541
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677843
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716177
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556
1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686640

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168716236) is 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1nc2cc(F)ccc2s1.
What is the InChIKey of 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is KGXYVDSBDDZIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3S2/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2.
What are the key properties of 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 318.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168716236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).