[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone

C16H18N2O3S2 — CID 41321083

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H18N2O3S2/c19-16(11-7-9-23(20,21)10-11)18-8-3-5-13(18)15-17-12-4-1-2-6-14(12)22-15/h1-2,4,6,11,13H,3,5,7-10H2/t11-,13-/m1/s1
InChIKeyORXQYKCAWAMVIW-DGCLKSJQSA-N
MW350.47 g/mol
LogP2.39
Rot. Bonds2

About [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone (PubChem CID 41321083) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
PubChem CID41321083
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H18N2O3S2/c19-16(11-7-9-23(20,21)10-11)18-8-3-5-13(18)15-17-12-4-1-2-6-14(12)22-15/h1-2,4,6,11,13H,3,5,7-10H2/t11-,13-/m1/s1
InChIKeyORXQYKCAWAMVIW-DGCLKSJQSA-N
XLogP2.39
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone
CID 41102831
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575940
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 51545268
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9461678
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone (CID 41321083) is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone is O=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The InChIKey is ORXQYKCAWAMVIW-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c19-16(11-7-9-23(20,21)10-11)18-8-3-5-13(18)15-17-12-4-1-2-6-14(12)22-15/h1-2,4,6,11,13H,3,5,7-10H2/t11-,13-/m1/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone has a molecular weight of 350.47 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone is sourced from PubChem (CID 41321083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).