3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one

C20H21NO3S — CID 74228565

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one
SMILESCC(c1ccccc1)C1SCC(=O)N1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO3S/c1-14(16-5-3-2-4-6-16)20-21(19(22)12-25-20)10-9-15-7-8-17-18(11-15)24-13-23-17/h2-8,11,14,20H,9-10,12-13H2,1H3
InChIKeyZEXZJOKMJMTGTE-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.66
Rot. Bonds5

About 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one

3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 74228565) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one
PubChem CID74228565
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one
SMILESCC(c1ccccc1)C1SCC(=O)N1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO3S/c1-14(16-5-3-2-4-6-16)20-21(19(22)12-25-20)10-9-15-7-8-17-18(11-15)24-13-23-17/h2-8,11,14,20H,9-10,12-13H2,1H3
InChIKeyZEXZJOKMJMTGTE-UHFFFAOYSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpropyl)-2-(1-phenylethyl)-1,3-thiazolidin-4-one
CID 5195728
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-4-one
CID 3804922
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one
CID 23826766
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 21371667
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-1,3-thiazolidin-4-one
CID 3840747
2-(dimethoxymethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 5150741
3-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenyl)-1,3-thiazolidin-4-one
CID 3862621
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
3-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-1,3-thiazolidin-4-one
CID 3860765
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 5181338
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one (CID 74228565) is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one is CC(c1ccccc1)C1SCC(=O)N1CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one?
The InChIKey is ZEXZJOKMJMTGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14(16-5-3-2-4-6-16)20-21(19(22)12-25-20)10-9-15-7-8-17-18(11-15)24-13-23-17/h2-8,11,14,20H,9-10,12-13H2,1H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one?
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 74228565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).