[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate

C26H26N2O7S — CID 1253595

About [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate

[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate (PubChem CID 1253595) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate
• PubChem CID: 1253595
• Molecular Formula: C26H26N2O7S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.15
• IUPAC Name: [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate
• SMILES: COc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H26N2O7S/c1-28(25-23-6-4-5-7-24(23)36(30,31)27-25)16-22(17-34-21-14-12-20(33-3)13-15-21)35-26(29)18-8-10-19(32-2)11-9-18/h4-15,22H,16-17H2,1-3H3/t22-/m0/s1
• InChIKey: GIAJSUIOBGOGDT-QFIPXVFZSA-N
• XLogP: 3.39
• TPSA: 103.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate?

The IUPAC name of [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate (CID 1253595) is [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate.

What is the SMILES notation for [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate?

The canonical SMILES for [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate is COc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate?

The InChIKey is GIAJSUIOBGOGDT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-28(25-23-6-4-5-7-24(23)36(30,31)27-25)16-22(17-34-21-14-12-20(33-3)13-15-21)35-26(29)18-8-10-19(32-2)11-9-18/h4-15,22H,16-17H2,1-3H3/t22-/m0/s1.

What are the key properties of [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate?

[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate has a molecular weight of 510.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 1253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).