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

C31H34N2O3S — CID 2359770

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

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate (PubChem CID 2359770) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate
• PubChem CID: 2359770
• Molecular Formula: C31H34N2O3S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.23
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)sc2c1
• InChI: InChI=1S/C31H34N2O3S/c1-19-8-13-25-26(14-19)37-28(33-25)20-9-11-24(12-10-20)32-27(34)18-36-29(35)21-15-22(30(2,3)4)17-23(16-21)31(5,6)7/h8-17H,18H2,1-7H3,(H,32,34)
• InChIKey: XHNRSKWBWNGHEY-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate (CID 2359770) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate.

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

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)sc2c1.

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

The InChIKey is XHNRSKWBWNGHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-19-8-13-25-26(14-19)37-28(33-25)20-9-11-24(12-10-20)32-27(34)18-36-29(35)21-15-22(30(2,3)4)17-23(16-21)31(5,6)7/h8-17H,18H2,1-7H3,(H,32,34).

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

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate has a molecular weight of 514.69 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 2359770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).