3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one

C14H16N2OS — CID 60629326

IUPAC3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C14H16N2OS/c17-14(16-9-3-4-10-16)8-7-13-15-11-5-1-2-6-12(11)18-13/h1-2,5-6H,3-4,7-10H2
InChIKeyVIIGEMFZDUQCIA-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.85
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 60629326) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID60629326
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C14H16N2OS/c17-14(16-9-3-4-10-16)8-7-13-15-11-5-1-2-6-12(11)18-13/h1-2,5-6H,3-4,7-10H2
InChIKeyVIIGEMFZDUQCIA-UHFFFAOYSA-N
XLogP2.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
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-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
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-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 32522024

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 60629326) is 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one is O=C(CCc1nc2ccccc2s1)N1CCCC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is VIIGEMFZDUQCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-14(16-9-3-4-10-16)8-7-13-15-11-5-1-2-6-12(11)18-13/h1-2,5-6H,3-4,7-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one?
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 260.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 60629326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).