ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate

C20H22N2O3S2 — CID 3787351

IUPACethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N2O3S2/c1-3-25-19(23)15-4-8-16(9-5-15)21-20(26)22-12-13-27-18(22)14-6-10-17(24-2)11-7-14/h4-11,18H,3,12-13H2,1-2H3,(H,21,26)
InChIKeyJEFNGIWYLXETLU-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.32
Rot. Bonds5

About ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate

ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate (PubChem CID 3787351) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
PubChem CID3787351
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Nameethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N2O3S2/c1-3-25-19(23)15-4-8-16(9-5-15)21-20(26)22-12-13-27-18(22)14-6-10-17(24-2)11-7-14/h4-11,18H,3,12-13H2,1-2H3,(H,21,26)
InChIKeyJEFNGIWYLXETLU-UHFFFAOYSA-N
XLogP4.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate (CID 3787351) is ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The InChIKey is JEFNGIWYLXETLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-3-25-19(23)15-4-8-16(9-5-15)21-20(26)22-12-13-27-18(22)14-6-10-17(24-2)11-7-14/h4-11,18H,3,12-13H2,1-2H3,(H,21,26).
What are the key properties of ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate has a molecular weight of 402.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate is sourced from PubChem (CID 3787351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).