ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate

C19H17F3N2O2S2 — CID 3305174

IUPACethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C19H17F3N2O2S2/c1-2-26-18(25)11-3-5-13(6-4-11)23-19(27)24-7-8-28-17(24)16-14(21)9-12(20)10-15(16)22/h3-6,9-10,17H,2,7-8H2,1H3,(H,23,27)
InChIKeyHXTOFUGBRUCIFV-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.72
Rot. Bonds4

About ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate

ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate (PubChem CID 3305174) has the molecular formula C19H17F3N2O2S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
PubChem CID3305174
Molecular FormulaC19H17F3N2O2S2
Molecular Weight426.49 g/mol
Exact Mass426.07
IUPAC Nameethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C19H17F3N2O2S2/c1-2-26-18(25)11-3-5-13(6-4-11)23-19(27)24-7-8-28-17(24)16-14(21)9-12(20)10-15(16)22/h3-6,9-10,17H,2,7-8H2,1H3,(H,23,27)
InChIKeyHXTOFUGBRUCIFV-UHFFFAOYSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.72
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

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CID 708478
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CID 881603
Methyl 4-{[(4-methylpiperazinyl)thioxomethyl]amino}benzoate
CID 726377
Methyl 4-[(diethylcarbamothioyl)amino]benzoate
CID 859023
Methyl 4-(pyrrolidine-1-carbothioylamino)benzoate
CID 859068
Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate
CID 883571
4-[[[2-(4-Fluorophenyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester
CID 718317
Ethyl 4-(5-ethyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate
CID 751670
4-(3-Phenyl-thioureido)-benzoic acid ethyl ester
CID 832843
Ethyl 4-(5-cyclohexyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate
CID 950774
4-[5-(2-Phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoic acid ethyl ester
CID 980466
Ethyl 4-({[3-(morpholin-4-yl)propyl]carbamothioyl}amino)benzoate
CID 2731182

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate (CID 3305174) is ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1.
What is the InChIKey of ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The InChIKey is HXTOFUGBRUCIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S2/c1-2-26-18(25)11-3-5-13(6-4-11)23-19(27)24-7-8-28-17(24)16-14(21)9-12(20)10-15(16)22/h3-6,9-10,17H,2,7-8H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate has a molecular weight of 426.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate is sourced from PubChem (CID 3305174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).