N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C27H23ClF3N3O2S — CID 5100745

About N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 5100745) has the molecular formula C27H23ClF3N3O2S and a molecular weight of 546.01 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 5100745
• Molecular Formula: C27H23ClF3N3O2S
• Molecular Weight: 546.01 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1Cl
• InChI: InChI=1S/C27H23ClF3N3O2S/c1-17-10-11-21(15-22(17)28)32-25(36)23-16-24(35)34(13-12-18-6-3-2-4-7-18)26(37-23)33-20-9-5-8-19(14-20)27(29,30)31/h2-11,14-15,23H,12-13,16H2,1H3,(H,32,36)/b33-26-
• InChIKey: KVVUGCXKTSLWIN-MKFPQRGTSA-N
• XLogP: 6.87
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.01
LogP ≤ 5	6.87
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-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 5100745) is N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1Cl.

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

The InChIKey is KVVUGCXKTSLWIN-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H23ClF3N3O2S/c1-17-10-11-21(15-22(17)28)32-25(36)23-16-24(35)34(13-12-18-6-3-2-4-7-18)26(37-23)33-20-9-5-8-19(14-20)27(29,30)31/h2-11,14-15,23H,12-13,16H2,1H3,(H,32,36)/b33-26-.

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

N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 546.01 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5100745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).