4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C23H19N3O4S — CID 53292843

IUPAC4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19N3O4S/c1-16(31-22-23(28)30-25-26(22)18-8-4-2-5-9-18)21(27)24-17-12-14-20(15-13-17)29-19-10-6-3-7-11-19/h2-16H,1H3,(H-,24,25,27,28)
InChIKeyYCXPUXDWJQTKAP-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.94
Rot. Bonds7

About 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53292843) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53292843
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19N3O4S/c1-16(31-22-23(28)30-25-26(22)18-8-4-2-5-9-18)21(27)24-17-12-14-20(15-13-17)29-19-10-6-3-7-11-19/h2-16H,1H3,(H-,24,25,27,28)
InChIKeyYCXPUXDWJQTKAP-UHFFFAOYSA-N
XLogP3.94
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.94
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-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292603
4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292679
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292707
4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292695
(2R)-N-(4-phenoxyphenyl)-2-phenylsulfanylpropanamide
CID 875522
4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292711
4-[1-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
3-methyl-4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53291943
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 92676279
4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292589
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53292843) is 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is YCXPUXDWJQTKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-16(31-22-23(28)30-25-26(22)18-8-4-2-5-9-18)21(27)24-17-12-14-20(15-13-17)29-19-10-6-3-7-11-19/h2-16H,1H3,(H-,24,25,27,28).
What are the key properties of 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 433.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).