2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C22H20N4O3S3 — CID 2999276

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 2999276) has the molecular formula C22H20N4O3S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• PubChem CID: 2999276
• Molecular Formula: C22H20N4O3S3
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.07
• IUPAC Name: 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• SMILES: CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H20N4O3S3/c1-2-26-20(13-31-22-23-15-5-3-4-6-19(15)32-22)24-25-21(26)30-12-16(27)14-7-8-17-18(11-14)29-10-9-28-17/h3-8,11H,2,9-10,12-13H2,1H3
• InChIKey: XHQVENITQKTGSB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 79.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?

The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 2999276) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?

The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?

The InChIKey is XHQVENITQKTGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S3/c1-2-26-20(13-31-22-23-15-5-3-4-6-19(15)32-22)24-25-21(26)30-12-16(27)14-7-8-17-18(11-14)29-10-9-28-17/h3-8,11H,2,9-10,12-13H2,1H3.

What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 484.63 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 2999276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).