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

C21H18N2O5S — CID 2584027

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

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2584027) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
• PubChem CID: 2584027
• Molecular Formula: C21H18N2O5S
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.09
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)C4=COCCO4)cc3)sc2c1
• InChI: InChI=1S/C21H18N2O5S/c1-13-2-7-16-18(10-13)29-20(23-16)14-3-5-15(6-4-14)22-19(24)12-28-21(25)17-11-26-8-9-27-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,24)
• InChIKey: PYUBETSCNSJNMD-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2584027) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

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

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)C4=COCCO4)cc3)sc2c1.

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

The InChIKey is PYUBETSCNSJNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-13-2-7-16-18(10-13)29-20(23-16)14-3-5-15(6-4-14)22-19(24)12-28-21(25)17-11-26-8-9-27-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,24).

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

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2584027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).