1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H14N2O2S — CID 61410984

IUPAC1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCCC1CO
InChIInChI=1S/C13H14N2O2S/c16-7-10-2-1-5-15(10)13(17)9-3-4-11-12(6-9)18-8-14-11/h3-4,6,8,10,16H,1-2,5,7H2
InChIKeyJQSUQSCOARILKB-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.89
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 61410984) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID61410984
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCCC1CO
InChIInChI=1S/C13H14N2O2S/c16-7-10-2-1-5-15(10)13(17)9-3-4-11-12(6-9)18-8-14-11/h3-4,6,8,10,16H,1-2,5,7H2
InChIKeyJQSUQSCOARILKB-UHFFFAOYSA-N
XLogP1.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217968
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041049
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]propanamide
CID 126766405
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741825
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208144
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
CID 172896544
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
CID 70762472

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 61410984) is 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCCC1CO.
What is the InChIKey of 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JQSUQSCOARILKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-7-10-2-1-5-15(10)13(17)9-3-4-11-12(6-9)18-8-14-11/h3-4,6,8,10,16H,1-2,5,7H2.
What are the key properties of 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 262.33 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 61410984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).