3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H16N4O3S — CID 92973269

IUPAC3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(/C=C\c2nn3c([C@H]4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C20H16N4O3S/c1-25-14-9-6-13(7-10-14)8-11-18-23-24-19(21-22-20(24)28-18)17-12-26-15-4-2-3-5-16(15)27-17/h2-11,17H,12H2,1H3/b11-8-/t17-/m1/s1
InChIKeyLENGACKQBUNXFO-SDMNGIDPSA-N
MW392.44 g/mol
LogP3.88
Rot. Bonds4

About 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 92973269) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID92973269
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(/C=C\c2nn3c([C@H]4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C20H16N4O3S/c1-25-14-9-6-13(7-10-14)8-11-18-23-24-19(21-22-20(24)28-18)17-12-26-15-4-2-3-5-16(15)27-17/h2-11,17H,12H2,1H3/b11-8-/t17-/m1/s1
InChIKeyLENGACKQBUNXFO-SDMNGIDPSA-N
XLogP3.88
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2974223
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159465
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159424
6-[(4-bromophenoxy)methyl]-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234065
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989968
6-benzyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1250213
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7219641
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234074
3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3161199
3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-methyl-1,2-oxazole
CID 42536282
6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840491
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848755

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 92973269) is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(/C=C\c2nn3c([C@H]4COc5ccccc5O4)nnc3s2)cc1.
What is the InChIKey of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LENGACKQBUNXFO-SDMNGIDPSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-25-14-9-6-13(7-10-14)8-11-18-23-24-19(21-22-20(24)28-18)17-12-26-15-4-2-3-5-16(15)27-17/h2-11,17H,12H2,1H3/b11-8-/t17-/m1/s1.
What are the key properties of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 392.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 92973269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).