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

C19H19ClN2O2S2 — CID 4657786

IUPACethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O2S2/c1-2-24-18(23)14-5-9-16(10-6-14)21-19(25)22-11-12-26-17(22)13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,25)
InChIKeyRBWUSPJCTRYZMD-UHFFFAOYSA-N
MW406.96 g/mol
LogP4.96
Rot. Bonds4

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

ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate (PubChem CID 4657786) has the molecular formula C19H19ClN2O2S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
PubChem CID4657786
Molecular FormulaC19H19ClN2O2S2
Molecular Weight406.96 g/mol
Exact Mass406.06
IUPAC Nameethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O2S2/c1-2-24-18(23)14-5-9-16(10-6-14)21-19(25)22-11-12-26-17(22)13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,25)
InChIKeyRBWUSPJCTRYZMD-UHFFFAOYSA-N
XLogP4.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 3305174
CID 3305174
CID 5146955
CID 5146955
CID 1207611
CID 1207611
CID 1448207
CID 1448207
CID 3787351
CID 3787351
CID 4342519
CID 4342519
CID 16193178
CID 16193178
CID 972120
CID 972120
CID 1448203
CID 1448203
CID 16193184
CID 16193184
CID 16193216
CID 16193216
CID 773384
CID 773384

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate (CID 4657786) is ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The InChIKey is RBWUSPJCTRYZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2/c1-2-24-18(23)14-5-9-16(10-6-14)21-19(25)22-11-12-26-17(22)13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate has a molecular weight of 406.96 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chlorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate is sourced from PubChem (CID 4657786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).