1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone

C22H19N3O3S2 — CID 1299450

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2csc3nnc(SCC(=O)c4ccc5c(c4)OCCO5)n23)cc1C
InChIInChI=1S/C22H19N3O3S2/c1-13-3-4-15(9-14(13)2)17-11-29-21-23-24-22(25(17)21)30-12-18(26)16-5-6-19-20(10-16)28-8-7-27-19/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyXIMOUVYPWORPIX-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.82
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone (PubChem CID 1299450) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
PubChem CID1299450
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2csc3nnc(SCC(=O)c4ccc5c(c4)OCCO5)n23)cc1C
InChIInChI=1S/C22H19N3O3S2/c1-13-3-4-15(9-14(13)2)17-11-29-21-23-24-22(25(17)21)30-12-18(26)16-5-6-19-20(10-16)28-8-7-27-19/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyXIMOUVYPWORPIX-UHFFFAOYSA-N
XLogP4.82
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone (CID 1299450) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-c2csc3nnc(SCC(=O)c4ccc5c(c4)OCCO5)n23)cc1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XIMOUVYPWORPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-13-3-4-15(9-14(13)2)17-11-29-21-23-24-22(25(17)21)30-12-18(26)16-5-6-19-20(10-16)28-8-7-27-19/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone has a molecular weight of 437.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1299450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).