[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H10ClFN2O3S2 — CID 168677837

IUPAC[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H10ClFN2O3S2/c13-8-1-2-9-10(4-8)20-12(15-9)16-5-7(3-11(16)17)6-21(14,18)19/h1-2,4,7H,3,5-6H2
InChIKeyKAUZXYWBJXYKQE-UHFFFAOYSA-N
MW348.81 g/mol
LogP2.60
Rot. Bonds3

About [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677837) has the molecular formula C12H10ClFN2O3S2 and a molecular weight of 348.81 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677837
Molecular FormulaC12H10ClFN2O3S2
Molecular Weight348.81 g/mol
Exact Mass347.98
IUPAC Name[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H10ClFN2O3S2/c13-8-1-2-9-10(4-8)20-12(15-9)16-5-7(3-11(16)17)6-21(14,18)19/h1-2,4,7H,3,5-6H2
InChIKeyKAUZXYWBJXYKQE-UHFFFAOYSA-N
XLogP2.60
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677843
[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674541
1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672323
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197
4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
[1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676926
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449
4-(aminomethyl)-1-(6-bromo-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168661404
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
[1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676065
[1-(5-chloro-3-fluoro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676808
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677837) is [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1nc2ccc(Cl)cc2s1.
What is the InChIKey of [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is KAUZXYWBJXYKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3S2/c13-8-1-2-9-10(4-8)20-12(15-9)16-5-7(3-11(16)17)6-21(14,18)19/h1-2,4,7H,3,5-6H2.
What are the key properties of [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 348.81 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).