N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

C26H23BrFN3O2S — CID 4105326

About N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (PubChem CID 4105326) has the molecular formula C26H23BrFN3O2S and a molecular weight of 540.46 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 4105326
• Molecular Formula: C26H23BrFN3O2S
• Molecular Weight: 540.46 g/mol
• Exact Mass: 539.07
• IUPAC Name: N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccc(F)cc2)S1
• InChI: InChI=1S/C26H23BrFN3O2S/c27-19-9-4-10-22(16-19)29-25(33)23-17-24(32)31(15-5-8-18-6-2-1-3-7-18)26(34-23)30-21-13-11-20(28)12-14-21/h1-4,6-7,9-14,16,23H,5,8,15,17H2,(H,29,33)/b30-26-
• InChIKey: FOVYUZMDTXHWRW-BXVZCJGGSA-N
• XLogP: 6.18
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (CID 4105326) is N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The canonical SMILES for N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccc(F)cc2)S1.

What is the InChIKey of N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The InChIKey is FOVYUZMDTXHWRW-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H23BrFN3O2S/c27-19-9-4-10-22(16-19)29-25(33)23-17-24(32)31(15-5-8-18-6-2-1-3-7-18)26(34-23)30-21-13-11-20(28)12-14-21/h1-4,6-7,9-14,16,23H,5,8,15,17H2,(H,29,33)/b30-26-.

What are the key properties of N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 540.46 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4105326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).