3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione

C24H28N2O5S — CID 134146842

IUPAC3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(CN(C)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CSC1=O
InChIInChI=1S/C24H28N2O5S/c1-16(18-5-7-20-19(13-18)8-10-30-20)25(2)14-17-4-6-21(22(12-17)29-3)31-11-9-26-23(27)15-32-24(26)28/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyMHCRYSMPKCIWGG-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.90
Rot. Bonds9

About 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione

3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 134146842) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID134146842
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(CN(C)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CSC1=O
InChIInChI=1S/C24H28N2O5S/c1-16(18-5-7-20-19(13-18)8-10-30-20)25(2)14-17-4-6-21(22(12-17)29-3)31-11-9-26-23(27)15-32-24(26)28/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyMHCRYSMPKCIWGG-UHFFFAOYSA-N
XLogP3.90
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 2860044
4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71586393
3-(2,3-Dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 72549346
1-[2-[4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 89610699
1-[2-[4-[[Cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 122471809
1-[2-[4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)propyl-(2-methylpropyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 134131691
1-[2-[4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-(2-oxopropyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 134131840
1-[2-[4-[[2,3-Dihydro-1-benzofuran-5-ylmethyl(2-methylpropyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 134132613
1-[2-[4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 134134300
1-[2-[4-[(2,3-Dihydro-1-benzofuran-5-ylmethylamino)methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 134134840
1-[2-[4-[[[1-(2,3-Dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 134135177
1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 134137191

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione (CID 134146842) is 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione is COc1cc(CN(C)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CSC1=O.
What is the InChIKey of 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MHCRYSMPKCIWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-16(18-5-7-20-19(13-18)8-10-30-20)25(2)14-17-4-6-21(22(12-17)29-3)31-11-9-26-23(27)15-32-24(26)28/h4-7,12-13,16H,8-11,14-15H2,1-3H3.
What are the key properties of 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione?
3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.56 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 134146842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).