(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate

C20H16N2O3S — CID 8948231

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCc1cc(COC(=O)c2ccccc2SCc2ccc(C#N)cc2)no1
InChIInChI=1S/C20H16N2O3S/c1-14-10-17(22-25-14)12-24-20(23)18-4-2-3-5-19(18)26-13-16-8-6-15(11-21)7-9-16/h2-10H,12-13H2,1H3
InChIKeyVOYDNKOOECJVTJ-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.50
Rot. Bonds6

About (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate

(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate (PubChem CID 8948231) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
PubChem CID8948231
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCc1cc(COC(=O)c2ccccc2SCc2ccc(C#N)cc2)no1
InChIInChI=1S/C20H16N2O3S/c1-14-10-17(22-25-14)12-24-20(23)18-4-2-3-5-19(18)26-13-16-8-6-15(11-21)7-9-16/h2-10H,12-13H2,1H3
InChIKeyVOYDNKOOECJVTJ-UHFFFAOYSA-N
XLogP4.50
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836167
[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511492
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33226134
(2,3-difluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9380927
(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647442
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379
(5-acetyl-2-methoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510785
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 30310438

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate (CID 8948231) is (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate is Cc1cc(COC(=O)c2ccccc2SCc2ccc(C#N)cc2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The InChIKey is VOYDNKOOECJVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-14-10-17(22-25-14)12-24-20(23)18-4-2-3-5-19(18)26-13-16-8-6-15(11-21)7-9-16/h2-10H,12-13H2,1H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate has a molecular weight of 364.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 8948231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).