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

C19H17BrN2O3S — CID 2304191

IUPAC1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C19H17BrN2O3S/c1-12-7-13(2)9-16(8-12)24-10-18-21-22-19(25-18)26-11-17(23)14-3-5-15(20)6-4-14/h3-9H,10-11H2,1-2H3
InChIKeyOLHDRAYPSCQHFK-UHFFFAOYSA-N
MW433.33 g/mol
LogP5.00
Rot. Bonds7

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

1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2304191) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID2304191
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C19H17BrN2O3S/c1-12-7-13(2)9-16(8-12)24-10-18-21-22-19(25-18)26-11-17(23)14-3-5-15(20)6-4-14/h3-9H,10-11H2,1-2H3
InChIKeyOLHDRAYPSCQHFK-UHFFFAOYSA-N
XLogP5.00
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 2304191) is 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is OLHDRAYPSCQHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-12-7-13(2)9-16(8-12)24-10-18-21-22-19(25-18)26-11-17(23)14-3-5-15(20)6-4-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 433.33 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2304191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).