ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

C21H26N4O5S — CID 70686965

IUPACethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC2OCOC2(C)C)nn1
InChIInChI=1S/C21H26N4O5S/c1-4-28-20(27)16-12-31-19(14-8-6-5-7-9-14)25(16)18(26)15-10-24(23-22-15)11-17-21(2,3)30-13-29-17/h5-10,16-17,19H,4,11-13H2,1-3H3/t16-,17?,19?/m0/s1
InChIKeyCUXQIJKULUWTHG-MUYFXNHWSA-N
MW446.53 g/mol
LogP2.25
Rot. Bonds6

About ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 70686965) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID70686965
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Nameethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC2OCOC2(C)C)nn1
InChIInChI=1S/C21H26N4O5S/c1-4-28-20(27)16-12-31-19(14-8-6-5-7-9-14)25(16)18(26)15-10-24(23-22-15)11-17-21(2,3)30-13-29-17/h5-10,16-17,19H,4,11-13H2,1-3H3/t16-,17?,19?/m0/s1
InChIKeyCUXQIJKULUWTHG-MUYFXNHWSA-N
XLogP2.25
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 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) is ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC2OCOC2(C)C)nn1.
What is the InChIKey of ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is CUXQIJKULUWTHG-MUYFXNHWSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-4-28-20(27)16-12-31-19(14-8-6-5-7-9-14)25(16)18(26)15-10-24(23-22-15)11-17-21(2,3)30-13-29-17/h5-10,16-17,19H,4,11-13H2,1-3H3/t16-,17?,19?/m0/s1.
What are the key properties of ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-[1-[(5,5-dimethyl-1,3-dioxolan-4-yl)methyl]triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 70686965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).