[1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H11BrFN3O3S2 — CID 168682885

IUPAC[1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2nc3c(Br)cc(F)cc3s2)C1
InChIInChI=1S/C12H11BrFN3O3S2/c13-8-2-7(14)3-9-11(8)16-12(21-9)17-4-6(1-10(17)18)5-22(15,19)20/h2-3,6H,1,4-5H2,(H2,15,19,20)
InChIKeyZDWVOABCEUQPTI-UHFFFAOYSA-N
MW408.27 g/mol
LogP1.84
Rot. Bonds3

About [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682885) has the molecular formula C12H11BrFN3O3S2 and a molecular weight of 408.27 g/mol. Its IUPAC name is [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682885
Molecular FormulaC12H11BrFN3O3S2
Molecular Weight408.27 g/mol
Exact Mass406.94
IUPAC Name[1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2nc3c(Br)cc(F)cc3s2)C1
InChIInChI=1S/C12H11BrFN3O3S2/c13-8-2-7(14)3-9-11(8)16-12(21-9)17-4-6(1-10(17)18)5-22(15,19)20/h2-3,6H,1,4-5H2,(H2,15,19,20)
InChIKeyZDWVOABCEUQPTI-UHFFFAOYSA-N
XLogP1.84
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168506315
4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168701292
[1-(3-bromo-5-fluoro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682857
[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674541
[1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682321
[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682427
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677837
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682389
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
[1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683259

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682885) is [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2nc3c(Br)cc(F)cc3s2)C1.
What is the InChIKey of [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZDWVOABCEUQPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O3S2/c13-8-2-7(14)3-9-11(8)16-12(21-9)17-4-6(1-10(17)18)5-22(15,19)20/h2-3,6H,1,4-5H2,(H2,15,19,20).
What are the key properties of [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 408.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).