[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate

C21H20N2O3S2 — CID 8595642

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccc(C3SCCCS3)cc2)n1
InChIInChI=1S/C21H20N2O3S2/c1-14-5-2-3-6-17(14)19-22-18(26-23-19)13-25-20(24)15-7-9-16(10-8-15)21-27-11-4-12-28-21/h2-3,5-10,21H,4,11-13H2,1H3
InChIKeyYRHJDMZHNBKTKW-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.27
Rot. Bonds5

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8595642) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
PubChem CID8595642
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccc(C3SCCCS3)cc2)n1
InChIInChI=1S/C21H20N2O3S2/c1-14-5-2-3-6-17(14)19-22-18(26-23-19)13-25-20(24)15-7-9-16(10-8-15)21-27-11-4-12-28-21/h2-3,5-10,21H,4,11-13H2,1H3
InChIKeyYRHJDMZHNBKTKW-UHFFFAOYSA-N
XLogP5.27
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 32877640
[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-(furan-2-carbonylamino)benzoate
CID 8909683
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-morpholin-4-ylpyridine-3-carboxylate
CID 18140195
[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 2,4-dimethylquinoline-3-carboxylate
CID 8825387
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
[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 3-chloro-4,5-dimethoxybenzoate
CID 7681084

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate (CID 8595642) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate is Cc1ccccc1-c1noc(COC(=O)c2ccc(C3SCCCS3)cc2)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is YRHJDMZHNBKTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-14-5-2-3-6-17(14)19-22-18(26-23-19)13-25-20(24)15-7-9-16(10-8-15)21-27-11-4-12-28-21/h2-3,5-10,21H,4,11-13H2,1H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 412.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 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 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8595642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).