ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate

C31H29F3N2O4S — CID 24948819

About ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate

ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate (PubChem CID 24948819) has the molecular formula C31H29F3N2O4S and a molecular weight of 582.64 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
• PubChem CID: 24948819
• Molecular Formula: C31H29F3N2O4S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.18
• IUPAC Name: ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C(Cc2ccccc2)=N/OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
• InChI: InChI=1S/C31H29F3N2O4S/c1-4-38-29(37)19-39-27-15-12-24(16-20(27)2)26(17-22-8-6-5-7-9-22)36-40-18-28-21(3)35-30(41-28)23-10-13-25(14-11-23)31(32,33)34/h5-16H,4,17-19H2,1-3H3/b36-26+
• InChIKey: CHARFGPLNPSGPO-LZBRRTOVSA-N
• XLogP: 7.55
• TPSA: 70.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate (CID 24948819) is ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(/C(Cc2ccccc2)=N/OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.

What is the InChIKey of ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate?

The InChIKey is CHARFGPLNPSGPO-LZBRRTOVSA-N. The full InChI is InChI=1S/C31H29F3N2O4S/c1-4-38-29(37)19-39-27-15-12-24(16-20(27)2)26(17-22-8-6-5-7-9-22)36-40-18-28-21(3)35-30(41-28)23-10-13-25(14-11-23)31(32,33)34/h5-16H,4,17-19H2,1-3H3/b36-26+.

What are the key properties of ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate?

ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate has a molecular weight of 582.64 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 24948819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).