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

C22H26N2O3S — CID 2731162

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CS/C2=N\c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C22H26N2O3S/c1-15(2)17-6-8-18(9-7-17)23-22-24(21(25)14-28-22)12-11-16-5-10-19(26-3)20(13-16)27-4/h5-10,13,15H,11-12,14H2,1-4H3/b23-22-
InChIKeyFTIJOYTWXHTOBT-FCQUAONHSA-N
MW398.53 g/mol
LogP4.63
Rot. Bonds7

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 2731162) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID2731162
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CS/C2=N\c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C22H26N2O3S/c1-15(2)17-6-8-18(9-7-17)23-22-24(21(25)14-28-22)12-11-16-5-10-19(26-3)20(13-16)27-4/h5-10,13,15H,11-12,14H2,1-4H3/b23-22-
InChIKeyFTIJOYTWXHTOBT-FCQUAONHSA-N
XLogP4.63
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one (CID 2731162) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(C(C)C)cc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is FTIJOYTWXHTOBT-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)17-6-8-18(9-7-17)23-22-24(21(25)14-28-22)12-11-16-5-10-19(26-3)20(13-16)27-4/h5-10,13,15H,11-12,14H2,1-4H3/b23-22-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 398.53 g/mol, XLogP of 4.63, 7 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)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 2731162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).