4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C19H18BrN3O4S — CID 53292533

IUPAC4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C19H18BrN3O4S/c1-3-16(17(24)21-15-7-5-4-6-14(15)20)28-18-19(25)27-22-23(18)12-8-10-13(26-2)11-9-12/h4-11,16H,3H2,1-2H3,(H-,21,22,24,25)
InChIKeyMGJASEAYHGUMQY-UHFFFAOYSA-N
MW464.34 g/mol
LogP3.31
Rot. Bonds7

About 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53292533) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53292533
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC Name4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C19H18BrN3O4S/c1-3-16(17(24)21-15-7-5-4-6-14(15)20)28-18-19(25)27-22-23(18)12-8-10-13(26-2)11-9-12/h4-11,16H,3H2,1-2H3,(H-,21,22,24,25)
InChIKeyMGJASEAYHGUMQY-UHFFFAOYSA-N
XLogP3.31
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125
4-[1-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 54730999
4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292525
4-[1-[[3-ethoxycarbonyl-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293633
4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292695
3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291355
4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292711
4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293629
3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53292989
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 53293166

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53292533) is 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is MGJASEAYHGUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-3-16(17(24)21-15-7-5-4-6-14(15)20)28-18-19(25)27-22-23(18)12-8-10-13(26-2)11-9-12/h4-11,16H,3H2,1-2H3,(H-,21,22,24,25).
What are the key properties of 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 464.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).