ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

C21H28N4O4S — CID 70691141

IUPACethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCCCCCO)nn1
InChIInChI=1S/C21H28N4O4S/c1-2-29-21(28)18-15-30-20(16-10-6-5-7-11-16)25(18)19(27)17-14-24(23-22-17)12-8-3-4-9-13-26/h5-7,10-11,14,18,20,26H,2-4,8-9,12-13,15H2,1H3/t18-,20?/m0/s1
InChIKeyRORMYTVAPRHRJP-LROBGIAVSA-N
MW432.55 g/mol
LogP2.65
Rot. Bonds10

About ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 70691141) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID70691141
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nameethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCCCCCO)nn1
InChIInChI=1S/C21H28N4O4S/c1-2-29-21(28)18-15-30-20(16-10-6-5-7-11-16)25(18)19(27)17-14-24(23-22-17)12-8-3-4-9-13-26/h5-7,10-11,14,18,20,26H,2-4,8-9,12-13,15H2,1H3/t18-,20?/m0/s1
InChIKeyRORMYTVAPRHRJP-LROBGIAVSA-N
XLogP2.65
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 70691141) is ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCCCCCO)nn1.
What is the InChIKey of ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is RORMYTVAPRHRJP-LROBGIAVSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-2-29-21(28)18-15-30-20(16-10-6-5-7-11-16)25(18)19(27)17-14-24(23-22-17)12-8-3-4-9-13-26/h5-7,10-11,14,18,20,26H,2-4,8-9,12-13,15H2,1H3/t18-,20?/m0/s1.
What are the key properties of ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 70691141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).