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

C24H24N4O5S — CID 70689032

IUPACethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC(=O)OCc2ccccc2)nn1
InChIInChI=1S/C24H24N4O5S/c1-2-32-24(31)20-16-34-23(18-11-7-4-8-12-18)28(20)22(30)19-13-27(26-25-19)14-21(29)33-15-17-9-5-3-6-10-17/h3-13,20,23H,2,14-16H2,1H3/t20-,23?/m0/s1
InChIKeyULAZKCDFGCQZMU-AJZOCDQUSA-N
MW480.55 g/mol
LogP2.84
Rot. Bonds8

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

ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 70689032) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID70689032
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Nameethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC(=O)OCc2ccccc2)nn1
InChIInChI=1S/C24H24N4O5S/c1-2-32-24(31)20-16-34-23(18-11-7-4-8-12-18)28(20)22(30)19-13-27(26-25-19)14-21(29)33-15-17-9-5-3-6-10-17/h3-13,20,23H,2,14-16H2,1H3/t20-,23?/m0/s1
InChIKeyULAZKCDFGCQZMU-AJZOCDQUSA-N
XLogP2.84
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 70689032) is ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CC(=O)OCc2ccccc2)nn1.
What is the InChIKey of ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is ULAZKCDFGCQZMU-AJZOCDQUSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-2-32-24(31)20-16-34-23(18-11-7-4-8-12-18)28(20)22(30)19-13-27(26-25-19)14-21(29)33-15-17-9-5-3-6-10-17/h3-13,20,23H,2,14-16H2,1H3/t20-,23?/m0/s1.
What are the key properties of ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 70689032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).