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

C18H15BrF3N3O2S — CID 4841884

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H15BrF3N3O2S/c1-10-7-13(11(2)25(10)9-18(20,21)22)15(26)8-28-17-24-23-16(27-17)12-5-3-4-6-14(12)19/h3-7H,8-9H2,1-2H3
InChIKeyUJZUXPKIZNCHAO-UHFFFAOYSA-N
MW474.30 g/mol
LogP5.45
Rot. Bonds6

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

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (PubChem CID 4841884) has the molecular formula C18H15BrF3N3O2S and a molecular weight of 474.30 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
PubChem CID4841884
Molecular FormulaC18H15BrF3N3O2S
Molecular Weight474.30 g/mol
Exact Mass473.00
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H15BrF3N3O2S/c1-10-7-13(11(2)25(10)9-18(20,21)22)15(26)8-28-17-24-23-16(27-17)12-5-3-4-6-14(12)19/h3-7H,8-9H2,1-2H3
InChIKeyUJZUXPKIZNCHAO-UHFFFAOYSA-N
XLogP5.45
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.30
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone with MolForge

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Related Compounds

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 25351556
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 30683844
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 24618655
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 112778693
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30684370
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4880915
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 78850908
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30688793
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16506734
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418327

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (CID 4841884) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1CC(F)(F)F.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The InChIKey is UJZUXPKIZNCHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O2S/c1-10-7-13(11(2)25(10)9-18(20,21)22)15(26)8-28-17-24-23-16(27-17)12-5-3-4-6-14(12)19/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone has a molecular weight of 474.30 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 4841884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).