(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate

C19H18N2O3S — CID 7788533

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O3S/c1-13-8-9-14(2)16(10-13)25-12-18(22)23-11-17-20-21-19(24-17)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyRGZHFEITZHULBQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.19
Rot. Bonds6

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7788533) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7788533
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O3S/c1-13-8-9-14(2)16(10-13)25-12-18(22)23-11-17-20-21-19(24-17)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyRGZHFEITZHULBQ-UHFFFAOYSA-N
XLogP4.19
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 7856410
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
CID 7981488
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8955052
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885049
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
CID 78760954
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 9412911
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
CID 78546049
(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16595248
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7788533) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is RGZHFEITZHULBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-8-9-14(2)16(10-13)25-12-18(22)23-11-17-20-21-19(24-17)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 354.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7788533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).