[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate

C25H22N2O4S — CID 2357414

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate (PubChem CID 2357414) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
• PubChem CID: 2357414
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)COc4ccccc4C)cc3)sc2c1
• InChI: InChI=1S/C25H22N2O4S/c1-16-7-12-20-22(13-16)32-25(27-20)18-8-10-19(11-9-18)26-23(28)14-31-24(29)15-30-21-6-4-3-5-17(21)2/h3-13H,14-15H2,1-2H3,(H,26,28)
• InChIKey: NGENBSBHQZNHAZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate (CID 2357414) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)COc4ccccc4C)cc3)sc2c1.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate?

The InChIKey is NGENBSBHQZNHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-16-7-12-20-22(13-16)32-25(27-20)18-8-10-19(11-9-18)26-23(28)14-31-24(29)15-30-21-6-4-3-5-17(21)2/h3-13H,14-15H2,1-2H3,(H,26,28).

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate has a molecular weight of 446.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 2357414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).