2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione

C23H14N4O2S2 — CID 1121364

About 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione

2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione (PubChem CID 1121364) has the molecular formula C23H14N4O2S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
• PubChem CID: 1121364
• Molecular Formula: C23H14N4O2S2
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.06
• IUPAC Name: 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1
• InChI: InChI=1S/C23H14N4O2S2/c28-21-14-5-1-2-6-15(14)22(29)27(21)13-9-10-18-19(11-13)31-23(26-18)30-12-20-24-16-7-3-4-8-17(16)25-20/h1-11H,12H2,(H,24,25)
• InChIKey: LOKYQZPVPIWNFO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione (CID 1121364) is 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1.

What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The InChIKey is LOKYQZPVPIWNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O2S2/c28-21-14-5-1-2-6-15(14)22(29)27(21)13-9-10-18-19(11-13)31-23(26-18)30-12-20-24-16-7-3-4-8-17(16)25-20/h1-11H,12H2,(H,24,25).

What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione has a molecular weight of 442.53 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 1121364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).