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

C27H26BrN3O3S — CID 3564436

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

N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (PubChem CID 3564436) has the molecular formula C27H26BrN3O3S and a molecular weight of 552.49 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 3564436
• Molecular Formula: C27H26BrN3O3S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 551.09
• IUPAC Name: N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(/N=C2\SC(C(=O)Nc3cccc(Br)c3)CC(=O)N2CCCc2ccccc2)cc1
• InChI: InChI=1S/C27H26BrN3O3S/c1-34-23-14-12-21(13-15-23)30-27-31(16-6-9-19-7-3-2-4-8-19)25(32)18-24(35-27)26(33)29-22-11-5-10-20(28)17-22/h2-5,7-8,10-15,17,24H,6,9,16,18H2,1H3,(H,29,33)/b30-27-
• InChIKey: KWPBOLBRXJISRB-IKPAITLHSA-N
• XLogP: 6.05
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (CID 3564436) is N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\SC(C(=O)Nc3cccc(Br)c3)CC(=O)N2CCCc2ccccc2)cc1.

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

The InChIKey is KWPBOLBRXJISRB-IKPAITLHSA-N. The full InChI is InChI=1S/C27H26BrN3O3S/c1-34-23-14-12-21(13-15-23)30-27-31(16-6-9-19-7-3-2-4-8-19)25(32)18-24(35-27)26(33)29-22-11-5-10-20(28)17-22/h2-5,7-8,10-15,17,24H,6,9,16,18H2,1H3,(H,29,33)/b30-27-.

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

N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 552.49 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3564436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).