N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride

C22H15BrCl2N4O4S — CID 86658375

About N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride

N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride (PubChem CID 86658375) has the molecular formula C22H15BrCl2N4O4S and a molecular weight of 582.26 g/mol. Its IUPAC name is N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride
• PubChem CID: 86658375
• Molecular Formula: C22H15BrCl2N4O4S
• Molecular Weight: 582.26 g/mol
• Exact Mass: 579.94
• IUPAC Name: N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride
• SMILES: Cl.O=C(NC1=NC2(CCS1)c1cc(Br)ccc1Oc1cnc(Cl)cc12)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H14BrClN4O4S.ClH/c23-13-3-6-17-15(9-13)22(16-10-19(24)25-11-18(16)32-17)7-8-33-21(27-22)26-20(29)12-1-4-14(5-2-12)28(30)31;/h1-6,9-11H,7-8H2,(H,26,27,29);1H
• InChIKey: QURCJILRPBWCOC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 106.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.26
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride?

The IUPAC name of N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride (CID 86658375) is N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride.

What is the SMILES notation for N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride?

The canonical SMILES for N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride is Cl.O=C(NC1=NC2(CCS1)c1cc(Br)ccc1Oc1cnc(Cl)cc12)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride?

The InChIKey is QURCJILRPBWCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN4O4S.ClH/c23-13-3-6-17-15(9-13)22(16-10-19(24)25-11-18(16)32-17)7-8-33-21(27-22)26-20(29)12-1-4-14(5-2-12)28(30)31;/h1-6,9-11H,7-8H2,(H,26,27,29);1H.

What are the key properties of N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride?

N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride has a molecular weight of 582.26 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7'-bromo-3'-chlorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2-yl)-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 86658375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).