1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C18H15BrN2O4S — CID 1255478

IUPAC1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C18H15BrN2O4S/c1-23-14-7-12(8-15(9-14)24-2)17-20-21-18(25-17)26-10-16(22)11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3
InChIKeyKKVZRULTJMPJRB-UHFFFAOYSA-N
MW435.30 g/mol
LogP4.49
Rot. Bonds7

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

1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1255478) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1255478
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Name1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C18H15BrN2O4S/c1-23-14-7-12(8-15(9-14)24-2)17-20-21-18(25-17)26-10-16(22)11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3
InChIKeyKKVZRULTJMPJRB-UHFFFAOYSA-N
XLogP4.49
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1255478) is 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cc(OC)cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is KKVZRULTJMPJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-23-14-7-12(8-15(9-14)24-2)17-20-21-18(25-17)26-10-16(22)11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 435.30 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1255478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).