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

C20H21ClN2O3S — CID 23826766

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C2SCC(=O)N2CCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C20H21ClN2O3S/c1-22(2)14-4-5-15(16(21)10-14)20-23(19(24)11-27-20)8-7-13-3-6-17-18(9-13)26-12-25-17/h3-6,9-10,20H,7-8,11-12H2,1-2H3
InChIKeyJFFMTWBSQJALRY-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.95
Rot. Bonds5

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

3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one (PubChem CID 23826766) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one
PubChem CID23826766
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C2SCC(=O)N2CCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C20H21ClN2O3S/c1-22(2)14-4-5-15(16(21)10-14)20-23(19(24)11-27-20)8-7-13-3-6-17-18(9-13)26-12-25-17/h3-6,9-10,20H,7-8,11-12H2,1-2H3
InChIKeyJFFMTWBSQJALRY-UHFFFAOYSA-N
XLogP3.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

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-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenyl)-1,3-thiazolidin-4-one
CID 3862621
2-[2-chloro-4-(dimethylamino)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 4521493
2-[2-chloro-4-(dimethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3671325
2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one
CID 3822103
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one
CID 74228565
2-(2,4-dichlorophenyl)-3-[3-(dimethylamino)propyl]-1,3-thiazolidin-4-one
CID 3792861
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-1,3-thiazolidin-4-one
CID 3840747
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 21371667
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide
CID 134108977
3-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-1,3-thiazolidin-4-one
CID 3860765
2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 3692735

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one (CID 23826766) is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one is CN(C)c1ccc(C2SCC(=O)N2CCc2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is JFFMTWBSQJALRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-22(2)14-4-5-15(16(21)10-14)20-23(19(24)11-27-20)8-7-13-3-6-17-18(9-13)26-12-25-17/h3-6,9-10,20H,7-8,11-12H2,1-2H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one?
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 404.92 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 23826766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).