(4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H16N2O4S — CID 1128407

IUPAC(4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)Oc3ccc(C)cc3)o2)cc1
InChIInChI=1S/C18H16N2O4S/c1-12-3-7-15(8-4-12)23-16(21)11-25-18-20-19-17(24-18)13-5-9-14(22-2)10-6-13/h3-10H,11H2,1-2H3
InChIKeyGNHBHMKYFZMBBU-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.75
Rot. Bonds6

About (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 1128407) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID1128407
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)Oc3ccc(C)cc3)o2)cc1
InChIInChI=1S/C18H16N2O4S/c1-12-3-7-15(8-4-12)23-16(21)11-25-18-20-19-17(24-18)13-5-9-14(22-2)10-6-13/h3-10H,11H2,1-2H3
InChIKeyGNHBHMKYFZMBBU-UHFFFAOYSA-N
XLogP3.75
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 1128407) is (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1ccc(-c2nnc(SCC(=O)Oc3ccc(C)cc3)o2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is GNHBHMKYFZMBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12-3-7-15(8-4-12)23-16(21)11-25-18-20-19-17(24-18)13-5-9-14(22-2)10-6-13/h3-10H,11H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 356.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1128407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).