ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C22H22N2O5S2 — CID 2482802

IUPACethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n1
InChIInChI=1S/C22H22N2O5S2/c1-4-27-21(26)8-15-10-30-22(23-15)31-11-18(25)17-7-13(2)24(14(17)3)16-5-6-19-20(9-16)29-12-28-19/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyZWQOYORQHBADRK-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.36
Rot. Bonds8

About ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 2482802) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID2482802
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Nameethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n1
InChIInChI=1S/C22H22N2O5S2/c1-4-27-21(26)8-15-10-30-22(23-15)31-11-18(25)17-7-13(2)24(14(17)3)16-5-6-19-20(9-16)29-12-28-19/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyZWQOYORQHBADRK-UHFFFAOYSA-N
XLogP4.36
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 2482802) is ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n1.
What is the InChIKey of ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is ZWQOYORQHBADRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-4-27-21(26)8-15-10-30-22(23-15)31-11-18(25)17-7-13(2)24(14(17)3)16-5-6-19-20(9-16)29-12-28-19/h5-7,9-10H,4,8,11-12H2,1-3H3.
What are the key properties of ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 458.56 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2482802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).