1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C18H16N2O5S — CID 7533606

IUPAC1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)o2)cc1
InChIInChI=1S/C18H16N2O5S/c1-2-24-13-6-3-11(4-7-13)17-19-20-18(25-17)26-10-16(23)12-5-8-14(21)15(22)9-12/h3-9,21-22H,2,10H2,1H3
InChIKeyRXBCTTGDFUAVPB-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.52
Rot. Bonds7

About 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7533606) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID7533606
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)o2)cc1
InChIInChI=1S/C18H16N2O5S/c1-2-24-13-6-3-11(4-7-13)17-19-20-18(25-17)26-10-16(23)12-5-8-14(21)15(22)9-12/h3-9,21-22H,2,10H2,1H3
InChIKeyRXBCTTGDFUAVPB-UHFFFAOYSA-N
XLogP3.52
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7907080
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3323327
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 7661411
1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7417980
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7533565
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995
N-[4-[2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide
CID 1172369
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 7533606) is 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CCOc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)o2)cc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is RXBCTTGDFUAVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-2-24-13-6-3-11(4-7-13)17-19-20-18(25-17)26-10-16(23)12-5-8-14(21)15(22)9-12/h3-9,21-22H,2,10H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 372.40 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7533606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).