[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C30H25N3O3S — CID 2366754

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2366754) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
• PubChem CID: 2366754
• Molecular Formula: C30H25N3O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.16
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4c5c(nc6ccccc46)CCCC5)cc3)sc2c1
• InChI: InChI=1S/C30H25N3O3S/c1-18-10-15-25-26(16-18)37-29(33-25)19-11-13-20(14-12-19)31-27(34)17-36-30(35)28-21-6-2-4-8-23(21)32-24-9-5-3-7-22(24)28/h2,4,6,8,10-16H,3,5,7,9,17H2,1H3,(H,31,34)
• InChIKey: QXFDKXUYWJZSLA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	6.49
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] 1,2,3,4-tetrahydroacridine-9-carboxylate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2366754) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4c5c(nc6ccccc46)CCCC5)cc3)sc2c1.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?

The InChIKey is QXFDKXUYWJZSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-18-10-15-25-26(16-18)37-29(33-25)19-11-13-20(14-12-19)31-27(34)17-36-30(35)28-21-6-2-4-8-23(21)32-24-9-5-3-7-22(24)28/h2,4,6,8,10-16H,3,5,7,9,17H2,1H3,(H,31,34).

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 507.62 g/mol, XLogP of 6.49, 5 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] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2366754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).