4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C20H19N3O6S — CID 53292799

IUPAC4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2SC(C)C(=O)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C20H19N3O6S/c1-11-4-5-13(19(25)26)10-16(11)21-17(24)12(2)30-18-20(27)29-22-23(18)14-6-8-15(28-3)9-7-14/h4-10,12H,1-3H3,(H2-,21,22,24,25,26,27)
InChIKeyUQDXFBLERLEOOZ-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.16
Rot. Bonds7

About 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53292799) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53292799
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2SC(C)C(=O)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C20H19N3O6S/c1-11-4-5-13(19(25)26)10-16(11)21-17(24)12(2)30-18-20(27)29-22-23(18)14-6-8-15(28-3)9-7-14/h4-10,12H,1-3H3,(H2-,21,22,24,25,26,27)
InChIKeyUQDXFBLERLEOOZ-UHFFFAOYSA-N
XLogP2.16
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292711
4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292695
4-[3-(5-carboxy-2-methylanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293533
4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292679
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-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292843
4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292533
4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292603
4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292471
4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291963
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53292799) is 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2SC(C)C(=O)Nc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is UQDXFBLERLEOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-11-4-5-13(19(25)26)10-16(11)21-17(24)12(2)30-18-20(27)29-22-23(18)14-6-8-15(28-3)9-7-14/h4-10,12H,1-3H3,(H2-,21,22,24,25,26,27).
What are the key properties of 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 429.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).