(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one

C19H17BrN2O3S — CID 41252365

IUPAC(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccc(Br)c3)o2)cc1
InChIInChI=1S/C19H17BrN2O3S/c1-3-24-16-9-7-13(8-10-16)17(23)12(2)26-19-22-21-18(25-19)14-5-4-6-15(20)11-14/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyMGIBHOQSTIRQLE-LBPRGKRZSA-N
MW433.33 g/mol
LogP5.26
Rot. Bonds7

About (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one

(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one (PubChem CID 41252365) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
PubChem CID41252365
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccc(Br)c3)o2)cc1
InChIInChI=1S/C19H17BrN2O3S/c1-3-24-16-9-7-13(8-10-16)17(23)12(2)26-19-22-21-18(25-19)14-5-4-6-15(20)11-14/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyMGIBHOQSTIRQLE-LBPRGKRZSA-N
XLogP5.26
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 ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one with MolForge

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Related Compounds

(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
CID 40791549
(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7594847
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926
(2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 41260176
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 18281191
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 4814019
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2R)-N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8996041
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 43027190
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one (CID 41252365) is (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one is CCOc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccc(Br)c3)o2)cc1.
What is the InChIKey of (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one?
The InChIKey is MGIBHOQSTIRQLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-3-24-16-9-7-13(8-10-16)17(23)12(2)26-19-22-21-18(25-19)14-5-4-6-15(20)11-14/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one?
(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one has a molecular weight of 433.33 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 41252365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).