3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile

C15H18N2O4S — CID 4987874

IUPAC3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile
SMILESCOc1cc(OC)c(C2SCC(=O)N2CCC#N)c(OC)c1
InChIInChI=1S/C15H18N2O4S/c1-19-10-7-11(20-2)14(12(8-10)21-3)15-17(6-4-5-16)13(18)9-22-15/h7-8,15H,4,6,9H2,1-3H3
InChIKeyWDJKRWXCSUPCFM-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.20
Rot. Bonds6

About 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile

3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile (PubChem CID 4987874) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile
PubChem CID4987874
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile
SMILESCOc1cc(OC)c(C2SCC(=O)N2CCC#N)c(OC)c1
InChIInChI=1S/C15H18N2O4S/c1-19-10-7-11(20-2)14(12(8-10)21-3)15-17(6-4-5-16)13(18)9-22-15/h7-8,15H,4,6,9H2,1-3H3
InChIKeyWDJKRWXCSUPCFM-UHFFFAOYSA-N
XLogP2.20
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile?
The IUPAC name of 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile (CID 4987874) is 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile?
The canonical SMILES for 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile is COc1cc(OC)c(C2SCC(=O)N2CCC#N)c(OC)c1.
What is the InChIKey of 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile?
The InChIKey is WDJKRWXCSUPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-19-10-7-11(20-2)14(12(8-10)21-3)15-17(6-4-5-16)13(18)9-22-15/h7-8,15H,4,6,9H2,1-3H3.
What are the key properties of 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile?
3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile has a molecular weight of 322.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propanenitrile is sourced from PubChem (CID 4987874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).