1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone

C18H20N2OS — CID 41411146

IUPAC1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
SMILESO=C(C[C@H]1C=CCC1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H20N2OS/c21-17(12-13-6-1-2-7-13)20-11-5-9-15(20)18-19-14-8-3-4-10-16(14)22-18/h1,3-4,6,8,10,13,15H,2,5,7,9,11-12H2/t13-,15+/m0/s1
InChIKeyNHTWPHUTAKFJDR-DZGCQCFKSA-N
MW312.44 g/mol
LogP4.32
Rot. Bonds3

About 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone (PubChem CID 41411146) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
PubChem CID41411146
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
SMILESO=C(C[C@H]1C=CCC1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H20N2OS/c21-17(12-13-6-1-2-7-13)20-11-5-9-15(20)18-19-14-8-3-4-10-16(14)22-18/h1,3-4,6,8,10,13,15H,2,5,7,9,11-12H2/t13-,15+/m0/s1
InChIKeyNHTWPHUTAKFJDR-DZGCQCFKSA-N
XLogP4.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 51143377
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 119829503
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 94485231
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 94485230
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone (CID 41411146) is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone is O=C(C[C@H]1C=CCC1)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone?
The InChIKey is NHTWPHUTAKFJDR-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-17(12-13-6-1-2-7-13)20-11-5-9-15(20)18-19-14-8-3-4-10-16(14)22-18/h1,3-4,6,8,10,13,15H,2,5,7,9,11-12H2/t13-,15+/m0/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone?
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone has a molecular weight of 312.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone is sourced from PubChem (CID 41411146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).