2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile

C18H14FN3S — CID 9025350

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H14FN3S/c19-13-5-3-7-15(12(13)11-20)22-10-4-8-16(22)18-21-14-6-1-2-9-17(14)23-18/h1-3,5-7,9,16H,4,8,10H2/t16-/m1/s1
InChIKeyFLXPBFKXLWGULR-MRXNPFEDSA-N
MW323.40 g/mol
LogP4.65
Rot. Bonds2

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile (PubChem CID 9025350) has the molecular formula C18H14FN3S and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
PubChem CID9025350
Molecular FormulaC18H14FN3S
Molecular Weight323.40 g/mol
Exact Mass323.09
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H14FN3S/c19-13-5-3-7-15(12(13)11-20)22-10-4-8-16(22)18-21-14-6-1-2-9-17(14)23-18/h1-3,5-7,9,16H,4,8,10H2/t16-/m1/s1
InChIKeyFLXPBFKXLWGULR-MRXNPFEDSA-N
XLogP4.65
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
CID 98786253
(1R)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
CID 94380485
2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile
CID 71883473
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 25377292
2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole
CID 4846867
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135716
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553482
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile (CID 9025350) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The InChIKey is FLXPBFKXLWGULR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14FN3S/c19-13-5-3-7-15(12(13)11-20)22-10-4-8-16(22)18-21-14-6-1-2-9-17(14)23-18/h1-3,5-7,9,16H,4,8,10H2/t16-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile has a molecular weight of 323.40 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 9025350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).