[1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol

C12H14N2OS — CID 107806610

IUPAC[1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol
SMILESOCC1CCN(c2ccc3ncsc3c2)C1
InChIInChI=1S/C12H14N2OS/c15-7-9-3-4-14(6-9)10-1-2-11-12(5-10)16-8-13-11/h1-2,5,8-9,15H,3-4,6-7H2
InChIKeyXWPYUSODBDUNTP-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.11
Rot. Bonds2

About [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol

[1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol (PubChem CID 107806610) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol
PubChem CID107806610
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name[1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol
SMILESOCC1CCN(c2ccc3ncsc3c2)C1
InChIInChI=1S/C12H14N2OS/c15-7-9-3-4-14(6-9)10-1-2-11-12(5-10)16-8-13-11/h1-2,5,8-9,15H,3-4,6-7H2
InChIKeyXWPYUSODBDUNTP-UHFFFAOYSA-N
XLogP2.11
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174512930
6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-4-carboxylic acid
CID 164532574
6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole
CID 107806622
6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-4-carboxylic acid;hydrochloride
CID 175744986
[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]methanol
CID 129413791
[1-(3-bromo-4-fluorophenyl)pyrrolidin-3-yl]methanol
CID 104781713
[1-(2,3-dihydro-1H-inden-5-yl)pyrrolidin-3-yl]methanol
CID 64863294
[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]methanol
CID 129367724
[(3S)-1-phenylpyrrolidin-3-yl]methanol
CID 42258987
[(3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methanol
CID 169180430
[1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 64865831
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol (CID 107806610) is [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol is OCC1CCN(c2ccc3ncsc3c2)C1.
What is the InChIKey of [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol?
The InChIKey is XWPYUSODBDUNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c15-7-9-3-4-14(6-9)10-1-2-11-12(5-10)16-8-13-11/h1-2,5,8-9,15H,3-4,6-7H2.
What are the key properties of [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol?
[1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol has a molecular weight of 234.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 107806610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).