2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione

C26H15N3O4S2 — CID 21208663

About 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione

2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione (PubChem CID 21208663) has the molecular formula C26H15N3O4S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
• PubChem CID: 21208663
• Molecular Formula: C26H15N3O4S2
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.05
• IUPAC Name: 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
• SMILES: O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1
• InChI: InChI=1S/C26H15N3O4S2/c30-24-19-9-4-10-21(29(32)33)23(19)25(31)28(24)17-11-12-20-22(13-17)35-26(27-20)34-14-16-7-3-6-15-5-1-2-8-18(15)16/h1-13H,14H2
• InChIKey: PIGOHRFMQDECPP-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 93.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione?

The IUPAC name of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione (CID 21208663) is 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1.

What is the InChIKey of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione?

The InChIKey is PIGOHRFMQDECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O4S2/c30-24-19-9-4-10-21(29(32)33)23(19)25(31)28(24)17-11-12-20-22(13-17)35-26(27-20)34-14-16-7-3-6-15-5-1-2-8-18(15)16/h1-13H,14H2.

What are the key properties of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione?

2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 497.56 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 21208663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).