3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid

C20H20N3O6S+ — CID 53293534

IUPAC3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SCCC(=O)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C20H19N3O6S/c1-12-3-4-13(19(25)26)11-16(12)21-17(24)9-10-30-18-20(27)29-22-23(18)14-5-7-15(28-2)8-6-14/h3-8,11H,9-10H2,1-2H3,(H2-,21,22,24,25,26,27)/p+1
InChIKeyVGHYSBRFDFJNAZ-UHFFFAOYSA-O
MW430.46 g/mol
LogP2.38
Rot. Bonds8

About 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid

3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid (PubChem CID 53293534) has the molecular formula C20H20N3O6S+ and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid
PubChem CID53293534
Molecular FormulaC20H20N3O6S+
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SCCC(=O)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C20H19N3O6S/c1-12-3-4-13(19(25)26)11-16(12)21-17(24)9-10-30-18-20(27)29-22-23(18)14-5-7-15(28-2)8-6-14/h3-8,11H,9-10H2,1-2H3,(H2-,21,22,24,25,26,27)/p+1
InChIKeyVGHYSBRFDFJNAZ-UHFFFAOYSA-O
XLogP2.38
TPSA125.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53293512
4-[3-(5-carboxy-2-methylanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293533
ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 53294279
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53294291
butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate
CID 53293396
4-[1-(5-carboxy-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292799
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid
CID 119219419
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
N,N'-bis(5-methoxy-2-methylphenyl)decanediamide
CID 10670784

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid (CID 53293534) is 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid is COc1ccc(-[n+]2[nH]oc(=O)c2SCCC(=O)Nc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid?
The InChIKey is VGHYSBRFDFJNAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N3O6S/c1-12-3-4-13(19(25)26)11-16(12)21-17(24)9-10-30-18-20(27)29-22-23(18)14-5-7-15(28-2)8-6-14/h3-8,11H,9-10H2,1-2H3,(H2-,21,22,24,25,26,27)/p+1.
What are the key properties of 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid?
3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid has a molecular weight of 430.46 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 53293534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).