3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

C14H16N2O2S — CID 55131918

IUPAC3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCC(O)C1
InChIInChI=1S/C14H16N2O2S/c17-10-7-8-16(9-10)14(18)6-5-13-15-11-3-1-2-4-12(11)19-13/h1-4,10,17H,5-9H2
InChIKeyJOMZNFJIGOPDCY-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.82
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 55131918) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
PubChem CID55131918
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCC(O)C1
InChIInChI=1S/C14H16N2O2S/c17-10-7-8-16(9-10)14(18)6-5-13-15-11-3-1-2-4-12(11)19-13/h1-4,10,17H,5-9H2
InChIKeyJOMZNFJIGOPDCY-UHFFFAOYSA-N
XLogP1.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-phenylmorpholin-4-yl]propan-1-one
CID 35258822
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120749274

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (CID 55131918) is 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCC(O)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is JOMZNFJIGOPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-10-7-8-16(9-10)14(18)6-5-13-15-11-3-1-2-4-12(11)19-13/h1-4,10,17H,5-9H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 276.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 55131918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).