N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C26H23BrFN3O4S — CID 4112543

About N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4112543) has the molecular formula C26H23BrFN3O4S and a molecular weight of 572.46 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4112543
• Molecular Formula: C26H23BrFN3O4S
• Molecular Weight: 572.46 g/mol
• Exact Mass: 571.06
• IUPAC Name: N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CN2C(=O)CC(C(=O)Nc3cccc(Br)c3)S/C2=N\c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C26H23BrFN3O4S/c1-34-21-11-6-16(12-22(21)35-2)15-31-24(32)14-23(25(33)29-20-5-3-4-17(27)13-20)36-26(31)30-19-9-7-18(28)8-10-19/h3-13,23H,14-15H2,1-2H3,(H,29,33)/b30-26-
• InChIKey: GILKMBRAIVELSD-BXVZCJGGSA-N
• XLogP: 5.77
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 4112543) is N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)CC(C(=O)Nc3cccc(Br)c3)S/C2=N\c2ccc(F)cc2)cc1OC.

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

The InChIKey is GILKMBRAIVELSD-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H23BrFN3O4S/c1-34-21-11-6-16(12-22(21)35-2)15-31-24(32)14-23(25(33)29-20-5-3-4-17(27)13-20)36-26(31)30-19-9-7-18(28)8-10-19/h3-13,23H,14-15H2,1-2H3,(H,29,33)/b30-26-.

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

N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 572.46 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4112543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).