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

C27H22F3N3O5S — CID 4148606

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

3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 4148606) has the molecular formula C27H22F3N3O5S and a molecular weight of 557.55 g/mol. Its IUPAC name is 3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• PubChem CID: 4148606
• Molecular Formula: C27H22F3N3O5S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.12
• IUPAC Name: 3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• SMILES: COc1ccc(CN2C(=O)CC(C(=O)Nc3cccc(C(=O)O)c3)S/C2=N\c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H22F3N3O5S/c1-38-21-10-8-16(9-11-21)15-33-23(34)14-22(24(35)31-19-6-2-4-17(12-19)25(36)37)39-26(33)32-20-7-3-5-18(13-20)27(28,29)30/h2-13,22H,14-15H2,1H3,(H,31,35)(H,36,37)/b32-26-
• InChIKey: KYTMEMINVNEORL-FSRJSHLRSA-N
• XLogP: 5.57
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	5.57
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-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 4148606) is 3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is COc1ccc(CN2C(=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-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The InChIKey is KYTMEMINVNEORL-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H22F3N3O5S/c1-38-21-10-8-16(9-11-21)15-33-23(34)14-22(24(35)31-19-6-2-4-17(12-19)25(36)37)39-26(33)32-20-7-3-5-18(13-20)27(28,29)30/h2-13,22H,14-15H2,1H3,(H,31,35)(H,36,37)/b32-26-.

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

3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 557.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 4148606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).