(2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H16N2O4S — CID 1114731

IUPAC(2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2O)o1
InChIInChI=1S/C18H16N2O4S/c1-11-6-5-7-12(2)16(11)23-15(22)10-25-18-20-19-17(24-18)13-8-3-4-9-14(13)21/h3-9,21H,10H2,1-2H3
InChIKeyMFSXUZSBFVWAKZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.76
Rot. Bonds5

About (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 1114731) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID1114731
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2O)o1
InChIInChI=1S/C18H16N2O4S/c1-11-6-5-7-12(2)16(11)23-15(22)10-25-18-20-19-17(24-18)13-8-3-4-9-14(13)21/h3-9,21H,10H2,1-2H3
InChIKeyMFSXUZSBFVWAKZ-UHFFFAOYSA-N
XLogP3.76
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
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 (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 1114731) is (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2O)o1.
What is the InChIKey of (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is MFSXUZSBFVWAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-6-5-7-12(2)16(11)23-15(22)10-25-18-20-19-17(24-18)13-8-3-4-9-14(13)21/h3-9,21H,10H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 356.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1114731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).