2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione

C21H19N3O6S — CID 4783431

IUPAC2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESCOc1cc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)o2)cc(OC)c1OC
InChIInChI=1S/C21H19N3O6S/c1-27-15-10-12(11-16(28-2)17(15)29-3)18-22-23-21(30-18)31-9-8-24-19(25)13-6-4-5-7-14(13)20(24)26/h4-7,10-11H,8-9H2,1-3H3
InChIKeyGEMAHNCYPMQGFO-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.15
Rot. Bonds8

About 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 4783431) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID4783431
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESCOc1cc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)o2)cc(OC)c1OC
InChIInChI=1S/C21H19N3O6S/c1-27-15-10-12(11-16(28-2)17(15)29-3)18-22-23-21(30-18)31-9-8-24-19(25)13-6-4-5-7-14(13)20(24)26/h4-7,10-11H,8-9H2,1-3H3
InChIKeyGEMAHNCYPMQGFO-UHFFFAOYSA-N
XLogP3.15
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 33277995
2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4813620
2-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7633238
2-(1,3-dioxoisoindol-2-yl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 16821605
2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5243208
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7459288
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6477302
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 4783431) is 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione is COc1cc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)o2)cc(OC)c1OC.
What is the InChIKey of 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is GEMAHNCYPMQGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-27-15-10-12(11-16(28-2)17(15)29-3)18-22-23-21(30-18)31-9-8-24-19(25)13-6-4-5-7-14(13)20(24)26/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 441.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4783431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).