[(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate

C23H16ClFN4O4S — CID 153436234

About [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate

[(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate (PubChem CID 153436234) has the molecular formula C23H16ClFN4O4S and a molecular weight of 498.92 g/mol. Its IUPAC name is [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate
• PubChem CID: 153436234
• Molecular Formula: C23H16ClFN4O4S
• Molecular Weight: 498.92 g/mol
• Exact Mass: 498.06
• IUPAC Name: [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate
• SMILES: [C-]#[N+]c1cc(-c2nc3cc(F)c(O[C@@H]4CCC[C@@H]4OC(=O)Cl)cc3s2)c2ncc(OC)nc2c1
• InChI: InChI=1S/C23H16ClFN4O4S/c1-26-11-6-12(21-15(7-11)28-20(31-2)10-27-21)22-29-14-8-13(25)18(9-19(14)34-22)32-16-4-3-5-17(16)33-23(24)30/h6-10,16-17H,3-5H2,2H3/t16-,17+/m1/s1
• InChIKey: UCYLBGVGTJTONP-SJORKVTESA-N
• XLogP: 6.28
• TPSA: 87.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.92
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate?

The IUPAC name of [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate (CID 153436234) is [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate.

What is the SMILES notation for [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate?

The canonical SMILES for [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate is [C-]#[N+]c1cc(-c2nc3cc(F)c(O[C@@H]4CCC[C@@H]4OC(=O)Cl)cc3s2)c2ncc(OC)nc2c1.

What is the InChIKey of [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate?

The InChIKey is UCYLBGVGTJTONP-SJORKVTESA-N. The full InChI is InChI=1S/C23H16ClFN4O4S/c1-26-11-6-12(21-15(7-11)28-20(31-2)10-27-21)22-29-14-8-13(25)18(9-19(14)34-22)32-16-4-3-5-17(16)33-23(24)30/h6-10,16-17H,3-5H2,2H3/t16-,17+/m1/s1.

What are the key properties of [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate?

[(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate has a molecular weight of 498.92 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbonochloridate is sourced from PubChem (CID 153436234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).