3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C20H22N2O4S — CID 596384

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22N2O4S/c1-24-16-7-5-15(6-8-16)21-20-22(19(23)13-27-20)11-10-14-4-9-17(25-2)18(12-14)26-3/h4-9,12H,10-11,13H2,1-3H3/b21-20-
InChIKeyONSBTJOSCNLELB-MRCUWXFGSA-N
MW386.47 g/mol
LogP3.52
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 596384) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID596384
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22N2O4S/c1-24-16-7-5-15(6-8-16)21-20-22(19(23)13-27-20)11-10-14-4-9-17(25-2)18(12-14)26-3/h4-9,12H,10-11,13H2,1-3H3/b21-20-
InChIKeyONSBTJOSCNLELB-MRCUWXFGSA-N
XLogP3.52
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 596384) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ONSBTJOSCNLELB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-24-16-7-5-15(6-8-16)21-20-22(19(23)13-27-20)11-10-14-4-9-17(25-2)18(12-14)26-3/h4-9,12H,10-11,13H2,1-3H3/b21-20-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 386.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 596384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).