N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide

C26H23ClFN3O3S — CID 5083274

About N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide

N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 5083274) has the molecular formula C26H23ClFN3O3S and a molecular weight of 512.01 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 5083274
• Molecular Formula: C26H23ClFN3O3S
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.11
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CN2C(=O)CC(C(=O)Nc3ccc(C)c(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H23ClFN3O3S/c1-16-3-8-20(13-22(16)27)29-25(33)23-14-24(32)31(15-17-4-11-21(34-2)12-5-17)26(35-23)30-19-9-6-18(28)7-10-19/h3-13,23H,14-15H2,1-2H3,(H,29,33)/b30-26-
• InChIKey: LBOBYXWILDZHLV-BXVZCJGGSA-N
• XLogP: 5.96
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.96
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-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 5083274) is N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)CC(C(=O)Nc3ccc(C)c(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1.

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

The InChIKey is LBOBYXWILDZHLV-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H23ClFN3O3S/c1-16-3-8-20(13-22(16)27)29-25(33)23-14-24(32)31(15-17-4-11-21(34-2)12-5-17)26(35-23)30-19-9-6-18(28)7-10-19/h3-13,23H,14-15H2,1-2H3,(H,29,33)/b30-26-.

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

N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5083274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).