4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C18H16FN3O4S — CID 53293483

IUPAC4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2SCCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FN3O4S/c1-25-15-8-6-14(7-9-15)22-17(18(24)26-21-22)27-11-10-16(23)20-13-4-2-12(19)3-5-13/h2-9H,10-11H2,1H3,(H-,20,21,23,24)
InChIKeySQSUJUKUFFVOIX-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.29
Rot. Bonds7

About 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53293483) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53293483
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2SCCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FN3O4S/c1-25-15-8-6-14(7-9-15)22-17(18(24)26-21-22)27-11-10-16(23)20-13-4-2-12(19)3-5-13/h2-9H,10-11H2,1H3,(H-,20,21,23,24)
InChIKeySQSUJUKUFFVOIX-UHFFFAOYSA-N
XLogP2.29
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.29
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-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293465
4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293475
4-[3-(5-carboxy-2-methylanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293533
4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293779
4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291407
4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293399
4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292383
4-[1-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 54731001
N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 5299638
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53293483) is 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2SCCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is SQSUJUKUFFVOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-25-15-8-6-14(7-9-15)22-17(18(24)26-21-22)27-11-10-16(23)20-13-4-2-12(19)3-5-13/h2-9H,10-11H2,1H3,(H-,20,21,23,24).
What are the key properties of 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 389.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).