4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C19H19N3O5S — CID 53293567

IUPAC4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(NC(=O)CCSc2c([O-])on[n+]2-c2ccccc2)c(OC)c1
InChIInChI=1S/C19H19N3O5S/c1-25-14-8-9-15(16(12-14)26-2)20-17(23)10-11-28-18-19(24)27-21-22(18)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H-,20,21,23,24)
InChIKeyYQXLTORVCMRJML-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.16
Rot. Bonds8

About 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53293567) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53293567
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(NC(=O)CCSc2c([O-])on[n+]2-c2ccccc2)c(OC)c1
InChIInChI=1S/C19H19N3O5S/c1-25-14-8-9-15(16(12-14)26-2)20-17(23)10-11-28-18-19(24)27-21-22(18)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H-,20,21,23,24)
InChIKeyYQXLTORVCMRJML-UHFFFAOYSA-N
XLogP2.16
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-carboxy-2-methylanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293533
4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293475
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
N-(2,4-dimethoxyphenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23746050
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 2933269
4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 54731001
N-(2,4-dimethoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 863139
4-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53294163
4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293713
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)propanamide
CID 23945420

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53293567) is 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is COc1ccc(NC(=O)CCSc2c([O-])on[n+]2-c2ccccc2)c(OC)c1.
What is the InChIKey of 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is YQXLTORVCMRJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-25-14-8-9-15(16(12-14)26-2)20-17(23)10-11-28-18-19(24)27-21-22(18)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H-,20,21,23,24).
What are the key properties of 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 401.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).