4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C12H12FN3O3S — CID 53293713

IUPAC4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCCC(=O)Nc1ccccc1F
InChIInChI=1S/C12H12FN3O3S/c1-16-11(12(18)19-15-16)20-7-6-10(17)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H-,14,15,17,18)
InChIKeyRWYMWPMIQRCYQJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.83
Rot. Bonds5

About 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53293713) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53293713
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCCC(=O)Nc1ccccc1F
InChIInChI=1S/C12H12FN3O3S/c1-16-11(12(18)19-15-16)20-7-6-10(17)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H-,14,15,17,18)
InChIKeyRWYMWPMIQRCYQJ-UHFFFAOYSA-N
XLogP0.83
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.83
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-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293685
4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293673
3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate
CID 53293755
4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291783
4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293475
N-(2-fluorophenyl)butanamide
CID 849021
4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293483
3-(2-amino-4-methylphenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 43302341
3-(1-aminopropan-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 66220595
2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354206
4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291533
N-(2-fluorophenyl)-3-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 43052771

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53293713) is 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1SCCC(=O)Nc1ccccc1F.
What is the InChIKey of 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is RWYMWPMIQRCYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-16-11(12(18)19-15-16)20-7-6-10(17)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H-,14,15,17,18).
What are the key properties of 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 297.31 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).