2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one

C17H16N2O3S — CID 3730559

IUPAC2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc3c2OCO3)N1CCc1cccnc1
InChIInChI=1S/C17H16N2O3S/c20-15-10-23-17(13-4-1-5-14-16(13)22-11-21-14)19(15)8-6-12-3-2-7-18-9-12/h1-5,7,9,17H,6,8,10-11H2
InChIKeyMVCHXMLMKUFNQP-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.63
Rot. Bonds4

About 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one

2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one (PubChem CID 3730559) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one
PubChem CID3730559
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc3c2OCO3)N1CCc1cccnc1
InChIInChI=1S/C17H16N2O3S/c20-15-10-23-17(13-4-1-5-14-16(13)22-11-21-14)19(15)8-6-12-3-2-7-18-9-12/h1-5,7,9,17H,6,8,10-11H2
InChIKeyMVCHXMLMKUFNQP-UHFFFAOYSA-N
XLogP2.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one (CID 3730559) is 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one is O=C1CSC(c2cccc3c2OCO3)N1CCc1cccnc1.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one?
The InChIKey is MVCHXMLMKUFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-15-10-23-17(13-4-1-5-14-16(13)22-11-21-14)19(15)8-6-12-3-2-7-18-9-12/h1-5,7,9,17H,6,8,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one has a molecular weight of 328.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3730559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).