[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C21H20N4O6S — CID 135877922

About [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135877922) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135877922
• Molecular Formula: C21H20N4O6S
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.11
• IUPAC Name: [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: C[C@@H](OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21
• InChI: InChI=1S/C21H20N4O6S/c1-13(21(28)25-12-18(26)23-15-7-3-4-8-16(15)25)31-19(27)10-11-22-20-14-6-2-5-9-17(14)32(29,30)24-20/h2-9,13H,10-12H2,1H3,(H,22,24)(H,23,26)/t13-/m1/s1
• InChIKey: LBDCYAHRBPQRBK-CYBMUJFWSA-N
• XLogP: 1.03
• TPSA: 134.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135877922) is [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

What is the SMILES notation for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The canonical SMILES for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@@H](OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21.

What is the InChIKey of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The InChIKey is LBDCYAHRBPQRBK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-13(21(28)25-12-18(26)23-15-7-3-4-8-16(15)25)31-19(27)10-11-22-20-14-6-2-5-9-17(14)32(29,30)24-20/h2-9,13H,10-12H2,1H3,(H,22,24)(H,23,26)/t13-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 456.48 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135877922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).