1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate

C19H18N2O4S — CID 46518871

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate
SMILESCC(OC(=O)c1cccc(CS(C)=O)c1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H18N2O4S/c1-13(17-20-21-18(25-17)15-8-4-3-5-9-15)24-19(22)16-10-6-7-14(11-16)12-26(2)23/h3-11,13H,12H2,1-2H3
InChIKeyXNYCDIGGRPSJAZ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.53
Rot. Bonds6

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate (PubChem CID 46518871) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate
PubChem CID46518871
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate
SMILESCC(OC(=O)c1cccc(CS(C)=O)c1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H18N2O4S/c1-13(17-20-21-18(25-17)15-8-4-3-5-9-15)24-19(22)16-10-6-7-14(11-16)12-26(2)23/h3-11,13H,12H2,1-2H3
InChIKeyXNYCDIGGRPSJAZ-UHFFFAOYSA-N
XLogP3.53
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 7593516
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7627264
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7630583
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 8870596
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449963
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31012513
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416196

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate (CID 46518871) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate is CC(OC(=O)c1cccc(CS(C)=O)c1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate?
The InChIKey is XNYCDIGGRPSJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-13(17-20-21-18(25-17)15-8-4-3-5-9-15)24-19(22)16-10-6-7-14(11-16)12-26(2)23/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 46518871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).