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

C26H23BrClN3O2S — CID 3635145

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

N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (PubChem CID 3635145) has the molecular formula C26H23BrClN3O2S and a molecular weight of 556.91 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 3635145
• Molecular Formula: C26H23BrClN3O2S
• Molecular Weight: 556.91 g/mol
• Exact Mass: 555.04
• IUPAC Name: N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1ccc(Br)cc1)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C26H23BrClN3O2S/c27-19-8-12-21(13-9-19)29-25(33)23-17-24(32)31(16-4-7-18-5-2-1-3-6-18)26(34-23)30-22-14-10-20(28)11-15-22/h1-3,5-6,8-15,23H,4,7,16-17H2,(H,29,33)/b30-26-
• InChIKey: BKASXGGOMVXYMC-BXVZCJGGSA-N
• XLogP: 6.70
• 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	556.91
LogP ≤ 5	6.70
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-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (CID 3635145) is N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(Br)cc1)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1.

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

The InChIKey is BKASXGGOMVXYMC-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H23BrClN3O2S/c27-19-8-12-21(13-9-19)29-25(33)23-17-24(32)31(16-4-7-18-5-2-1-3-6-18)26(34-23)30-22-14-10-20(28)11-15-22/h1-3,5-6,8-15,23H,4,7,16-17H2,(H,29,33)/b30-26-.

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

N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 556.91 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3635145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).