ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

C18H22N4O5S — CID 70682719

IUPACethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC(O)CO)nn1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(26)15-11-28-17(12-6-4-3-5-7-12)22(15)16(25)14-9-21(20-19-14)8-13(24)10-23/h3-7,9,13,15,17,23-24H,2,8,10-11H2,1H3/t13?,15-,17?/m0/s1
InChIKeyZZLAYRZVKHFEFY-GULBITTBSA-N
MW406.46 g/mol
LogP0.45
Rot. Bonds7

About ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 70682719) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID70682719
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC(O)CO)nn1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(26)15-11-28-17(12-6-4-3-5-7-12)22(15)16(25)14-9-21(20-19-14)8-13(24)10-23/h3-7,9,13,15,17,23-24H,2,8,10-11H2,1H3/t13?,15-,17?/m0/s1
InChIKeyZZLAYRZVKHFEFY-GULBITTBSA-N
XLogP0.45
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (4R)-2-phenyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 44448881
ethyl (4R)-2-phenyl-3-[1-(2-thiophen-3-ylethyl)triazole-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 44448883
ethyl (4R)-3-[1-(7-hydroxyheptyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 44448884
ethyl (4R)-3-[1-[2-(4-fluorophenyl)ethyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 44448920
N-benzyl-1-((2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methylthio)-tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazole-4-carboxamide
CID 11675582
N-benzyl-1-[3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
CID 44387851
ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70682720
ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70684801
ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70686965
ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70689032
ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70691141
ethyl (4R)-2-phenyl-3-[1-(2-phenylethyl)triazole-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 70697350

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 70682719) is ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC(O)CO)nn1.
What is the InChIKey of ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is ZZLAYRZVKHFEFY-GULBITTBSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-27-18(26)15-11-28-17(12-6-4-3-5-7-12)22(15)16(25)14-9-21(20-19-14)8-13(24)10-23/h3-7,9,13,15,17,23-24H,2,8,10-11H2,1H3/t13?,15-,17?/m0/s1.
What are the key properties of ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 70682719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).