ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate

C22H22N4O3S — CID 70684801

IUPACethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H22N4O3S/c1-2-29-22(28)19-15-30-21(17-11-7-4-8-12-17)26(19)20(27)18-14-25(24-23-18)13-16-9-5-3-6-10-16/h3-12,14,19,21H,2,13,15H2,1H3/t19-,21?/m0/s1
InChIKeyKOSBTSVPQYNHQV-ZQRQZVKFSA-N
MW422.51 g/mol
LogP3.15
Rot. Bonds6

About ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate

ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 70684801) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID70684801
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H22N4O3S/c1-2-29-22(28)19-15-30-21(17-11-7-4-8-12-17)26(19)20(27)18-14-25(24-23-18)13-16-9-5-3-6-10-16/h3-12,14,19,21H,2,13,15H2,1H3/t19-,21?/m0/s1
InChIKeyKOSBTSVPQYNHQV-ZQRQZVKFSA-N
XLogP3.15
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
methyl 1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-prolinate
CID 25294725
methyl 1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-prolinate
CID 42240211
ethyl (4R)-3-[1-(2,3-dihydroxypropyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70682719
ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70682720
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-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 70684801) is ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is KOSBTSVPQYNHQV-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-29-22(28)19-15-30-21(17-11-7-4-8-12-17)26(19)20(27)18-14-25(24-23-18)13-16-9-5-3-6-10-16/h3-12,14,19,21H,2,13,15H2,1H3/t19-,21?/m0/s1.
What are the key properties of ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 70684801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).