N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide

C13H13N3O4S2 — CID 110689746

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CCC(=O)N3)sc2c1
InChIInChI=1S/C13H13N3O4S2/c1-22(19,20)7-2-3-8-10(6-7)21-13(15-8)16-12(18)9-4-5-11(17)14-9/h2-3,6,9H,4-5H2,1H3,(H,14,17)(H,15,16,18)
InChIKeyFTKZLVVWMGRVSX-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.92
Rot. Bonds3

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 110689746) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
PubChem CID110689746
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CCC(=O)N3)sc2c1
InChIInChI=1S/C13H13N3O4S2/c1-22(19,20)7-2-3-8-10(6-7)21-13(15-8)16-12(18)9-4-5-11(17)14-9/h2-3,6,9H,4-5H2,1H3,(H,14,17)(H,15,16,18)
InChIKeyFTKZLVVWMGRVSX-UHFFFAOYSA-N
XLogP0.92
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 108793963
N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110793299
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3240408
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26687760
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51956693
(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40932407
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
5-oxo-N-thieno[2,3-d][1,3]thiazol-2-ylpyrrolidine-2-carboxamide
CID 167990438

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide (CID 110689746) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3CCC(=O)N3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is FTKZLVVWMGRVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c1-22(19,20)7-2-3-8-10(6-7)21-13(15-8)16-12(18)9-4-5-11(17)14-9/h2-3,6,9H,4-5H2,1H3,(H,14,17)(H,15,16,18).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 110689746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).