[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C21H17N3O4S2 — CID 18208639

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3ccccc3SCc3cscn3)n2)c1
InChIInChI=1S/C21H17N3O4S2/c1-26-16-6-4-5-14(9-16)20-23-19(28-24-20)10-27-21(25)17-7-2-3-8-18(17)30-12-15-11-29-13-22-15/h2-9,11,13H,10,12H2,1H3
InChIKeyDLIMQNKWWCISKH-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.85
Rot. Bonds8

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 18208639) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID18208639
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3ccccc3SCc3cscn3)n2)c1
InChIInChI=1S/C21H17N3O4S2/c1-26-16-6-4-5-14(9-16)20-23-19(28-24-20)10-27-21(25)17-7-2-3-8-18(17)30-12-15-11-29-13-22-15/h2-9,11,13H,10,12H2,1H3
InChIKeyDLIMQNKWWCISKH-UHFFFAOYSA-N
XLogP4.85
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9383864
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-ethylsulfanylbenzoate
CID 16869906
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 18208639) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is COc1cccc(-c2noc(COC(=O)c3ccccc3SCc3cscn3)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is DLIMQNKWWCISKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-26-16-6-4-5-14(9-16)20-23-19(28-24-20)10-27-21(25)17-7-2-3-8-18(17)30-12-15-11-29-13-22-15/h2-9,11,13H,10,12H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 439.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 18208639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).