[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

C26H24N2O6S — CID 2353424

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2353424) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
• PubChem CID: 2353424
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
• SMILES: COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC
• InChI: InChI=1S/C26H24N2O6S/c1-15-5-10-19-23(11-15)35-25(28-19)16-6-8-17(9-7-16)27-24(29)14-34-26(30)18-12-21(32-3)22(33-4)13-20(18)31-2/h5-13H,14H2,1-4H3,(H,27,29)
• InChIKey: DJOVDDJLPAWVAH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 2353424) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?

The InChIKey is DJOVDDJLPAWVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-15-5-10-19-23(11-15)35-25(28-19)16-6-8-17(9-7-16)27-24(29)14-34-26(30)18-12-21(32-3)22(33-4)13-20(18)31-2/h5-13H,14H2,1-4H3,(H,27,29).

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 492.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2353424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).