4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C17H14IN3O3S — CID 53292603

IUPAC4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C17H14IN3O3S/c1-11(15(22)19-13-9-7-12(18)8-10-13)25-16-17(23)24-20-21(16)14-5-3-2-4-6-14/h2-11H,1H3,(H-,19,20,22,23)
InChIKeyXZEDVOPFUNSRDB-UHFFFAOYSA-N
MW467.29 g/mol
LogP2.75
Rot. Bonds5

About 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53292603) has the molecular formula C17H14IN3O3S and a molecular weight of 467.29 g/mol. Its IUPAC name is 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53292603
Molecular FormulaC17H14IN3O3S
Molecular Weight467.29 g/mol
Exact Mass466.98
IUPAC Name4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C17H14IN3O3S/c1-11(15(22)19-13-9-7-12(18)8-10-13)25-16-17(23)24-20-21(16)14-5-3-2-4-6-14/h2-11H,1H3,(H-,19,20,22,23)
InChIKeyXZEDVOPFUNSRDB-UHFFFAOYSA-N
XLogP2.75
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292843
4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292679
3-methyl-4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53291943
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
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125
4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292799
4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292711
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
4-[1-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
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
4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291921

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53292603) is 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is XZEDVOPFUNSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O3S/c1-11(15(22)19-13-9-7-12(18)8-10-13)25-16-17(23)24-20-21(16)14-5-3-2-4-6-14/h2-11H,1H3,(H-,19,20,22,23).
What are the key properties of 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 467.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).