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

C19H22N4O5S — CID 70682720

IUPACethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)Cn1cc(C(=O)N2C(c3ccccc3)SC[C@H]2C(=O)OCC)nn1
InChIInChI=1S/C19H22N4O5S/c1-3-27-16(24)11-22-10-14(20-21-22)17(25)23-15(19(26)28-4-2)12-29-18(23)13-8-6-5-7-9-13/h5-10,15,18H,3-4,11-12H2,1-2H3/t15-,18?/m0/s1
InChIKeyBKMUADOYPZGCKG-BUSXIPJBSA-N
MW418.48 g/mol
LogP1.66
Rot. Bonds7

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

ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 70682720) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID70682720
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Nameethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)Cn1cc(C(=O)N2C(c3ccccc3)SC[C@H]2C(=O)OCC)nn1
InChIInChI=1S/C19H22N4O5S/c1-3-27-16(24)11-22-10-14(20-21-22)17(25)23-15(19(26)28-4-2)12-29-18(23)13-8-6-5-7-9-13/h5-10,15,18H,3-4,11-12H2,1-2H3/t15-,18?/m0/s1
InChIKeyBKMUADOYPZGCKG-BUSXIPJBSA-N
XLogP1.66
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.66
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-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 70682720) is ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is CCOC(=O)Cn1cc(C(=O)N2C(c3ccccc3)SC[C@H]2C(=O)OCC)nn1.
What is the InChIKey of ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is BKMUADOYPZGCKG-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-3-27-16(24)11-22-10-14(20-21-22)17(25)23-15(19(26)28-4-2)12-29-18(23)13-8-6-5-7-9-13/h5-10,15,18H,3-4,11-12H2,1-2H3/t15-,18?/m0/s1.
What are the key properties of ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 1.66, 7 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-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 70682720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).