4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C13H13N3O5S — CID 53291333

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13N3O5S/c1-16-12(13(18)21-15-16)22-7-11(17)14-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6H,4-5,7H2,1H3,(H-,14,15,17,18)
InChIKeyPUFUVPNRFAUGRE-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.07
Rot. Bonds4

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291333) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291333
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13N3O5S/c1-16-12(13(18)21-15-16)22-7-11(17)14-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6H,4-5,7H2,1H3,(H-,14,15,17,18)
InChIKeyPUFUVPNRFAUGRE-UHFFFAOYSA-N
XLogP0.07
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.07
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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 31848144
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
CID 45133479
4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291533
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293399
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53291333) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is PUFUVPNRFAUGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-16-12(13(18)21-15-16)22-7-11(17)14-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6H,4-5,7H2,1H3,(H-,14,15,17,18).
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 323.33 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).