2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

C22H19N5O2S3 — CID 2390505

About 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 2390505) has the molecular formula C22H19N5O2S3 and a molecular weight of 481.63 g/mol. Its IUPAC name is 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• PubChem CID: 2390505
• Molecular Formula: C22H19N5O2S3
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.07
• IUPAC Name: 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• SMILES: CCn1c(CSc2nc3ccccc3s2)nnc1SCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C22H19N5O2S3/c1-2-26-18(13-31-22-23-16-9-5-6-10-17(16)32-22)24-25-21(26)30-12-11-27-19(28)14-7-3-4-8-15(14)20(27)29/h3-10H,2,11-13H2,1H3
• InChIKey: VBAWVEOUWFXUNX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 80.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 2390505) is 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is CCn1c(CSc2nc3ccccc3s2)nnc1SCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?

The InChIKey is VBAWVEOUWFXUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S3/c1-2-26-18(13-31-22-23-16-9-5-6-10-17(16)32-22)24-25-21(26)30-12-11-27-19(28)14-7-3-4-8-15(14)20(27)29/h3-10H,2,11-13H2,1H3.

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

2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 481.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 2390505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).