4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C16H11F2N3O3S — CID 53291445

IUPAC4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(CSc1c([O-])on[n+]1-c1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2N3O3S/c17-12-7-6-10(8-13(12)18)19-14(22)9-25-15-16(23)24-20-21(15)11-4-2-1-3-5-11/h1-8H,9H2,(H-,19,20,22,23)
InChIKeyKFKBYZKHYJRHOP-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.03
Rot. Bonds5

About 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53291445) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53291445
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(CSc1c([O-])on[n+]1-c1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2N3O3S/c17-12-7-6-10(8-13(12)18)19-14(22)9-25-15-16(23)24-20-21(15)11-4-2-1-3-5-11/h1-8H,9H2,(H-,19,20,22,23)
InChIKeyKFKBYZKHYJRHOP-UHFFFAOYSA-N
XLogP2.03
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.03
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-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292383
N-(3,4-difluorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 763188
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291333
N-(3,4-difluorophenyl)-2-(phenylcarbamoylamino)acetamide
CID 17451179
N-(3,4-difluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 31087396
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
2-(3,4-difluorophenyl)sulfanyl-N-naphthalen-2-ylacetamide
CID 7736930
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 40622833
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
4-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53294163
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 43301917
2-(benzimidazol-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 3578169

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53291445) is 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is O=C(CSc1c([O-])on[n+]1-c1ccccc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is KFKBYZKHYJRHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c17-12-7-6-10(8-13(12)18)19-14(22)9-25-15-16(23)24-20-21(15)11-4-2-1-3-5-11/h1-8H,9H2,(H-,19,20,22,23).
What are the key properties of 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 363.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).