4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

C20H17N3O2S — CID 9204142

IUPAC4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H17N3O2S/c21-12-14-7-9-15(10-8-14)25-13-19(24)23-11-3-5-17(23)20-22-16-4-1-2-6-18(16)26-20/h1-2,4,6-10,17H,3,5,11,13H2/t17-/m0/s1
InChIKeyFUXTVUGLSRWYTN-KRWDZBQOSA-N
MW363.44 g/mol
LogP3.91
Rot. Bonds4

About 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 9204142) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID9204142
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H17N3O2S/c21-12-14-7-9-15(10-8-14)25-13-19(24)23-11-3-5-17(23)20-22-16-4-1-2-6-18(16)26-20/h1-2,4,6-10,17H,3,5,11,13H2/t17-/m0/s1
InChIKeyFUXTVUGLSRWYTN-KRWDZBQOSA-N
XLogP3.91
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
4-[(E)-3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9321886
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile
CID 55666992
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
7-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55415896
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 112789782
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (CID 9204142) is 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is FUXTVUGLSRWYTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N3O2S/c21-12-14-7-9-15(10-8-14)25-13-19(24)23-11-3-5-17(23)20-22-16-4-1-2-6-18(16)26-20/h1-2,4,6-10,17H,3,5,11,13H2/t17-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 363.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 9204142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).