3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile

C14H16N2O3S — CID 3859836

IUPAC3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
SMILESCOc1ccc(C2SCC(=O)N2CCC#N)cc1OC
InChIInChI=1S/C14H16N2O3S/c1-18-11-5-4-10(8-12(11)19-2)14-16(7-3-6-15)13(17)9-20-14/h4-5,8,14H,3,7,9H2,1-2H3
InChIKeyBPZFLJDDIJANPV-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.19
Rot. Bonds5

About 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile

3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile (PubChem CID 3859836) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
PubChem CID3859836
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
SMILESCOc1ccc(C2SCC(=O)N2CCC#N)cc1OC
InChIInChI=1S/C14H16N2O3S/c1-18-11-5-4-10(8-12(11)19-2)14-16(7-3-6-15)13(17)9-20-14/h4-5,8,14H,3,7,9H2,1-2H3
InChIKeyBPZFLJDDIJANPV-UHFFFAOYSA-N
XLogP2.19
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile (CID 3859836) is 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile is COc1ccc(C2SCC(=O)N2CCC#N)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile?
The InChIKey is BPZFLJDDIJANPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-18-11-5-4-10(8-12(11)19-2)14-16(7-3-6-15)13(17)9-20-14/h4-5,8,14H,3,7,9H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile?
3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile has a molecular weight of 292.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile is sourced from PubChem (CID 3859836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).