2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one

C17H23N2O3S+ — CID 3692735

IUPAC2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)N1CC[NH+]1CCCCC1
InChIInChI=1S/C17H22N2O3S/c20-16-11-23-17(13-4-5-14-15(10-13)22-12-21-14)19(16)9-8-18-6-2-1-3-7-18/h4-5,10,17H,1-3,6-9,11-12H2/p+1
InChIKeyYSWPDVMAOZKVDJ-UHFFFAOYSA-O
MW335.45 g/mol
LogP1.06
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one

2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one (PubChem CID 3692735) has the molecular formula C17H23N2O3S+ and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
PubChem CID3692735
Molecular FormulaC17H23N2O3S+
Molecular Weight335.45 g/mol
Exact Mass335.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)N1CC[NH+]1CCCCC1
InChIInChI=1S/C17H22N2O3S/c20-16-11-23-17(13-4-5-14-15(10-13)22-12-21-14)19(16)9-8-18-6-2-1-3-7-18/h4-5,10,17H,1-3,6-9,11-12H2/p+1
InChIKeyYSWPDVMAOZKVDJ-UHFFFAOYSA-O
XLogP1.06
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6960848
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-4-one
CID 3804922
(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one
CID 6935354
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6935348
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide
CID 134108977
(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6937476
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 3841228
2-(2-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 4097761
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-1,3-thiazolidin-4-one
CID 3840747
ethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3801896
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 2987831
(2S)-2-(3,4-dichlorophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 1372058

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one (CID 3692735) is 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccc3c(c2)OCO3)N1CC[NH+]1CCCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The InChIKey is YSWPDVMAOZKVDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N2O3S/c20-16-11-23-17(13-4-5-14-15(10-13)22-12-21-14)19(16)9-8-18-6-2-1-3-7-18/h4-5,10,17H,1-3,6-9,11-12H2/p+1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one has a molecular weight of 335.45 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3692735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).