2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide

C25H28N4O6S2 — CID 118226891

About 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide

2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide (PubChem CID 118226891) has the molecular formula C25H28N4O6S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide
• PubChem CID: 118226891
• Molecular Formula: C25H28N4O6S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide
• SMILES: CC(C)OCCNC(=O)CNC(=O)C(c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(C)(=O)=O
• InChI: InChI=1S/C25H28N4O6S2/c1-14(2)35-9-8-26-21(30)13-28-24(32)22(37(3,33)34)25-29-19-7-5-16(11-20(19)36-25)15-4-6-18-17(10-15)12-27-23(18)31/h4-7,10-11,14,22H,8-9,12-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)
• InChIKey: BIYJPNYOTKUTQU-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide?

The IUPAC name of 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide (CID 118226891) is 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide.

What is the SMILES notation for 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide?

The canonical SMILES for 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide is CC(C)OCCNC(=O)CNC(=O)C(c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(C)(=O)=O.

What is the InChIKey of 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide?

The InChIKey is BIYJPNYOTKUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S2/c1-14(2)35-9-8-26-21(30)13-28-24(32)22(37(3,33)34)25-29-19-7-5-16(11-20(19)36-25)15-4-6-18-17(10-15)12-27-23(18)31/h4-7,10-11,14,22H,8-9,12-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,32).

What are the key properties of 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide?

2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide has a molecular weight of 544.66 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide is sourced from PubChem (CID 118226891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).