N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C28H26F3N3O4S — CID 4559163

About N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 4559163) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 4559163
• Molecular Formula: C28H26F3N3O4S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.16
• IUPAC Name: N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccccc3OC)S/C2=N\c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H26F3N3O4S/c1-37-21-12-10-18(11-13-21)14-15-34-25(35)17-24(26(36)33-22-8-3-4-9-23(22)38-2)39-27(34)32-20-7-5-6-19(16-20)28(29,30)31/h3-13,16,24H,14-15,17H2,1-2H3,(H,33,36)/b32-27-
• InChIKey: SMSGXGKNIIAWMP-MXNGAVTRSA-N
• XLogP: 5.93
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	5.93
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-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 4559163) is N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccccc3OC)S/C2=N\c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is SMSGXGKNIIAWMP-MXNGAVTRSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-37-21-12-10-18(11-13-21)14-15-34-25(35)17-24(26(36)33-22-8-3-4-9-23(22)38-2)39-27(34)32-20-7-5-6-19(16-20)28(29,30)31/h3-13,16,24H,14-15,17H2,1-2H3,(H,33,36)/b32-27-.

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

N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4559163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).