3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C28H24F3N3O5S — CID 3290585

About 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid

3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 3290585) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• PubChem CID: 3290585
• Molecular Formula: C28H24F3N3O5S
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.14
• IUPAC Name: 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3cccc(C(=O)O)c3)S/C2=N\c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H24F3N3O5S/c1-39-22-10-8-17(9-11-22)12-13-34-24(35)16-23(25(36)32-20-6-2-4-18(14-20)26(37)38)40-27(34)33-21-7-3-5-19(15-21)28(29,30)31/h2-11,14-15,23H,12-13,16H2,1H3,(H,32,36)(H,37,38)/b33-27-
• InChIKey: GIORRUQSQCSQPG-KGGMANCPSA-N
• XLogP: 5.62
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
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 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 3290585) is 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is COc1ccc(CCN2C(=O)CC(C(=O)Nc3cccc(C(=O)O)c3)S/C2=N\c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is GIORRUQSQCSQPG-KGGMANCPSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c1-39-22-10-8-17(9-11-22)12-13-34-24(35)16-23(25(36)32-20-6-2-4-18(14-20)26(37)38)40-27(34)33-21-7-3-5-19(15-21)28(29,30)31/h2-11,14-15,23H,12-13,16H2,1H3,(H,32,36)(H,37,38)/b33-27-.

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

3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 571.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3290585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).