4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C18H15BrFN3O4S — CID 53293475

IUPAC4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2SCCC(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H15BrFN3O4S/c1-26-13-5-3-12(4-6-13)23-17(18(25)27-22-23)28-9-8-16(24)21-15-7-2-11(19)10-14(15)20/h2-7,10H,8-9H2,1H3,(H-,21,22,24,25)
InChIKeyPJEDCSUMIIJNCI-UHFFFAOYSA-N
MW468.30 g/mol
LogP3.06
Rot. Bonds7

About 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53293475) has the molecular formula C18H15BrFN3O4S and a molecular weight of 468.30 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53293475
Molecular FormulaC18H15BrFN3O4S
Molecular Weight468.30 g/mol
Exact Mass467.00
IUPAC Name4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2SCCC(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H15BrFN3O4S/c1-26-13-5-3-12(4-6-13)23-17(18(25)27-22-23)28-9-8-16(24)21-15-7-2-11(19)10-14(15)20/h2-7,10H,8-9H2,1H3,(H-,21,22,24,25)
InChIKeyPJEDCSUMIIJNCI-UHFFFAOYSA-N
XLogP3.06
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 53.06
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-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293483
4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293567
4-[3-(5-carboxy-2-methylanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293533
N-(4-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43035639
4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292383
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293713
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide
CID 23889489
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2466756
4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293399
N-(4-bromo-2-fluorophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807316

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53293475) is 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2SCCC(=O)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is PJEDCSUMIIJNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O4S/c1-26-13-5-3-12(4-6-13)23-17(18(25)27-22-23)28-9-8-16(24)21-15-7-2-11(19)10-14(15)20/h2-7,10H,8-9H2,1H3,(H-,21,22,24,25).
What are the key properties of 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 468.30 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).