4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one

C21H16N2O5S — CID 46824830

IUPAC4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(C4COc5ccccc5O4)o3)cc(=O)oc2c1
InChIInChI=1S/C21H16N2O5S/c1-12-6-7-14-13(9-19(24)27-17(14)8-12)11-29-21-23-22-20(28-21)18-10-25-15-4-2-3-5-16(15)26-18/h2-9,18H,10-11H2,1H3
InChIKeyMLLKGMRJLLCTIC-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.29
Rot. Bonds4

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one

4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 46824830) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID46824830
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(C4COc5ccccc5O4)o3)cc(=O)oc2c1
InChIInChI=1S/C21H16N2O5S/c1-12-6-7-14-13(9-19(24)27-17(14)8-12)11-29-21-23-22-20(28-21)18-10-25-15-4-2-3-5-16(15)26-18/h2-9,18H,10-11H2,1H3
InChIKeyMLLKGMRJLLCTIC-UHFFFAOYSA-N
XLogP4.29
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 27714524
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135875781
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 51209163
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209161
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one
CID 2606718
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209183
7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55405218
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 46824830) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc2c(CSc3nnc(C4COc5ccccc5O4)o3)cc(=O)oc2c1.
What is the InChIKey of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is MLLKGMRJLLCTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-12-6-7-14-13(9-19(24)27-17(14)8-12)11-29-21-23-22-20(28-21)18-10-25-15-4-2-3-5-16(15)26-18/h2-9,18H,10-11H2,1H3.
What are the key properties of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 408.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 46824830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).