[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

C33H26N4O4S — CID 23999781

About [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (PubChem CID 23999781) has the molecular formula C33H26N4O4S and a molecular weight of 574.66 g/mol. Its IUPAC name is [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.

Molecular Properties

• Compound Name: [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
• PubChem CID: 23999781
• Molecular Formula: C33H26N4O4S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.17
• IUPAC Name: [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
• SMILES: CCOc1ccc2nc(NC(=O)C(C)OC(=O)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)sc2c1
• InChI: InChI=1S/C33H26N4O4S/c1-3-40-24-15-17-26-28(19-24)42-33(36-26)37-31(38)20(2)41-32(39)23-14-16-25-27(18-23)35-30(22-12-8-5-9-13-22)29(34-25)21-10-6-4-7-11-21/h4-20H,3H2,1-2H3,(H,36,37,38)
• InChIKey: YWVUICLPCSJGPD-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?

The IUPAC name of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (CID 23999781) is [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.

What is the SMILES notation for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?

The canonical SMILES for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is CCOc1ccc2nc(NC(=O)C(C)OC(=O)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)sc2c1.

What is the InChIKey of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?

The InChIKey is YWVUICLPCSJGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4S/c1-3-40-24-15-17-26-28(19-24)42-33(36-26)37-31(38)20(2)41-32(39)23-14-16-25-27(18-23)35-30(22-12-8-5-9-13-22)29(34-25)21-10-6-4-7-11-21/h4-20H,3H2,1-2H3,(H,36,37,38).

What are the key properties of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?

[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate has a molecular weight of 574.66 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is sourced from PubChem (CID 23999781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).