(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol

C19H18F2N2OS — CID 98786253

IUPAC(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
SMILESO[C@H](CN1CCC[C@@H]1c1nc2ccccc2s1)c1c(F)cccc1F
InChIInChI=1S/C19H18F2N2OS/c20-12-5-3-6-13(21)18(12)16(24)11-23-10-4-8-15(23)19-22-14-7-1-2-9-17(14)25-19/h1-3,5-7,9,15-16,24H,4,8,10-11H2/t15-,16-/m1/s1
InChIKeyYACPLHCFHAIVCY-HZPDHXFCSA-N
MW360.43 g/mol
LogP4.45
Rot. Bonds4

About (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol

(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol (PubChem CID 98786253) has the molecular formula C19H18F2N2OS and a molecular weight of 360.43 g/mol. Its IUPAC name is (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
PubChem CID98786253
Molecular FormulaC19H18F2N2OS
Molecular Weight360.43 g/mol
Exact Mass360.11
IUPAC Name(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
SMILESO[C@H](CN1CCC[C@@H]1c1nc2ccccc2s1)c1c(F)cccc1F
InChIInChI=1S/C19H18F2N2OS/c20-12-5-3-6-13(21)18(12)16(24)11-23-10-4-8-15(23)19-22-14-7-1-2-9-17(14)25-19/h1-3,5-7,9,15-16,24H,4,8,10-11H2/t15-,16-/m1/s1
InChIKeyYACPLHCFHAIVCY-HZPDHXFCSA-N
XLogP4.45
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
CID 94380485
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[(2R)-1-[2-(2-fluorophenoxy)ethyl]piperidin-2-yl]-1,3-benzothiazole
CID 95567776
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol?
The IUPAC name of (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol (CID 98786253) is (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol is O[C@H](CN1CCC[C@@H]1c1nc2ccccc2s1)c1c(F)cccc1F.
What is the InChIKey of (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol?
The InChIKey is YACPLHCFHAIVCY-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H18F2N2OS/c20-12-5-3-6-13(21)18(12)16(24)11-23-10-4-8-15(23)19-22-14-7-1-2-9-17(14)25-19/h1-3,5-7,9,15-16,24H,4,8,10-11H2/t15-,16-/m1/s1.
What are the key properties of (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol?
(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol has a molecular weight of 360.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol is sourced from PubChem (CID 98786253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).