2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate

C20H16N2O3S — CID 166376534

IUPAC2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate
SMILESN#Cc1ccc(CCOC(=O)c2csc(COc3ccccc3)n2)cc1
InChIInChI=1S/C20H16N2O3S/c21-12-16-8-6-15(7-9-16)10-11-24-20(23)18-14-26-19(22-18)13-25-17-4-2-1-3-5-17/h1-9,14H,10-11,13H2
InChIKeyOTZKDYHGWDLCIR-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.99
Rot. Bonds7

About 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate

2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 166376534) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate
PubChem CID166376534
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate
SMILESN#Cc1ccc(CCOC(=O)c2csc(COc3ccccc3)n2)cc1
InChIInChI=1S/C20H16N2O3S/c21-12-16-8-6-15(7-9-16)10-11-24-20(23)18-14-26-19(22-18)13-25-17-4-2-1-3-5-17/h1-9,14H,10-11,13H2
InChIKeyOTZKDYHGWDLCIR-UHFFFAOYSA-N
XLogP3.99
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate (CID 166376534) is 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate is N#Cc1ccc(CCOC(=O)c2csc(COc3ccccc3)n2)cc1.
What is the InChIKey of 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is OTZKDYHGWDLCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c21-12-16-8-6-15(7-9-16)10-11-24-20(23)18-14-26-19(22-18)13-25-17-4-2-1-3-5-17/h1-9,14H,10-11,13H2.
What are the key properties of 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate?
2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166376534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).