[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C19H17N3O4S — CID 9478389

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccccc2SCC(N)=O)n1
InChIInChI=1S/C19H17N3O4S/c1-12-6-2-3-7-13(12)18-21-17(26-22-18)10-25-19(24)14-8-4-5-9-15(14)27-11-16(20)23/h2-9H,10-11H2,1H3,(H2,20,23)
InChIKeyVUSBIXTUAIUBPW-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.98
Rot. Bonds7

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 9478389) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID9478389
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccccc2SCC(N)=O)n1
InChIInChI=1S/C19H17N3O4S/c1-12-6-2-3-7-13(12)18-21-17(26-22-18)10-25-19(24)14-8-4-5-9-15(14)27-11-16(20)23/h2-9H,10-11H2,1H3,(H2,20,23)
InChIKeyVUSBIXTUAIUBPW-UHFFFAOYSA-N
XLogP2.98
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478397
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405439
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55444884
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-bromo-2-hydroxybenzoate
CID 8022063
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 8607712
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 30136255
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 8825387
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 9478389) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is Cc1ccccc1-c1noc(COC(=O)c2ccccc2SCC(N)=O)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is VUSBIXTUAIUBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-12-6-2-3-7-13(12)18-21-17(26-22-18)10-25-19(24)14-8-4-5-9-15(14)27-11-16(20)23/h2-9H,10-11H2,1H3,(H2,20,23).
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 383.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 9478389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).