sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile

C23H24IN4NaS2 — CID 158235686

About sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile

sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile (PubChem CID 158235686) has the molecular formula C23H24IN4NaS2 and a molecular weight of 570.50 g/mol. Its IUPAC name is sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile.

Molecular Properties

• Compound Name: sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile
• PubChem CID: 158235686
• Molecular Formula: C23H24IN4NaS2
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.04
• IUPAC Name: sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile
• SMILES: CI.Cc1ccc2snc(C(C)(C)C#N)c2c1.Cc1ccc2snc(CC#N)c2c1.[H-].[Na+]
• InChI: InChI=1S/C12H12N2S.C10H8N2S.CH3I.Na.H/c1-8-4-5-10-9(6-8)11(14-15-10)12(2,3)7-13;1-7-2-3-10-8(6-7)9(4-5-11)12-13-10;1-2;;/h4-6H,1-3H3;2-3,6H,4H2,1H3;1H3;;/q;;;+1;-1
• InChIKey: ONEGGOAGWOWKEC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 73.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile?

The IUPAC name of sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile (CID 158235686) is sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile.

What is the SMILES notation for sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile?

The canonical SMILES for sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile is CI.Cc1ccc2snc(C(C)(C)C#N)c2c1.Cc1ccc2snc(CC#N)c2c1.[H-].[Na+].

What is the InChIKey of sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile?

The InChIKey is ONEGGOAGWOWKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.C10H8N2S.CH3I.Na.H/c1-8-4-5-10-9(6-8)11(14-15-10)12(2,3)7-13;1-7-2-3-10-8(6-7)9(4-5-11)12-13-10;1-2;;/h4-6H,1-3H3;2-3,6H,4H2,1H3;1H3;;/q;;;+1;-1.

What are the key properties of sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile?

sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile has a molecular weight of 570.50 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;iodomethane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;2-methyl-2-(5-methyl-1,2-benzothiazol-3-yl)propanenitrile is sourced from PubChem (CID 158235686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).