1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride

C11H8Cl2N2O3S2 — CID 168712451

IUPAC1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C11H8Cl2N2O3S2/c12-11-14-8-2-1-6(3-9(8)19-11)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2
InChIKeyWLOZUKAUWYWLJR-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.62
Rot. Bonds2

About 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712451) has the molecular formula C11H8Cl2N2O3S2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712451
Molecular FormulaC11H8Cl2N2O3S2
Molecular Weight351.24 g/mol
Exact Mass349.94
IUPAC Name1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C11H8Cl2N2O3S2/c12-11-14-8-2-1-6(3-9(8)19-11)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2
InChIKeyWLOZUKAUWYWLJR-UHFFFAOYSA-N
XLogP2.62
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylindazol-5-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711992
1-(3-chloro-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712434
4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
CID 168688400
1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712938
1-(2-chloro-6-methyl-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711863
1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712437
1-(4,6-dichloropyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712929
1-(3-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712735
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712792
5-oxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712479
[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677837
1-(2-chloro-4-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168719282

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712451) is 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is WLOZUKAUWYWLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O3S2/c12-11-14-8-2-1-6(3-9(8)19-11)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2.
What are the key properties of 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 351.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).