4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C19H19N3O3S — CID 53293125

IUPAC4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C19H19N3O3S/c1-3-16(17(23)20-15-12-8-7-9-13(15)2)26-18-19(24)25-21-22(18)14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3,(H-,20,21,23,24)
InChIKeyXCBZNAPKFHRZNQ-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.84
Rot. Bonds6

About 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53293125) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53293125
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C19H19N3O3S/c1-3-16(17(23)20-15-12-8-7-9-13(15)2)26-18-19(24)25-21-22(18)14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3,(H-,20,21,23,24)
InChIKeyXCBZNAPKFHRZNQ-UHFFFAOYSA-N
XLogP2.84
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292525
4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292533
4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
4-[1-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293337
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53292989
4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292695
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-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293041

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53293125) is 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccccc1C.
What is the InChIKey of 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is XCBZNAPKFHRZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-16(17(23)20-15-12-8-7-9-13(15)2)26-18-19(24)25-21-22(18)14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3,(H-,20,21,23,24).
What are the key properties of 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 369.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).