N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C20H18F3N3O2S — CID 168576686

About N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168576686) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168576686
• Molecular Formula: C20H18F3N3O2S
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.11
• IUPAC Name: N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: COc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1COCC(F)(F)F
• InChI: InChI=1S/C20H18F3N3O2S/c1-27-18-8-7-14(9-16(18)11-28-13-20(21,22)23)10-24-26-19-25-17(12-29-19)15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,25,26)
• InChIKey: NBQRJZROHBZVGW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168576686) is N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1COCC(F)(F)F.

What is the InChIKey of N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is NBQRJZROHBZVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-27-18-8-7-14(9-16(18)11-28-13-20(21,22)23)10-24-26-19-25-17(12-29-19)15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,25,26).

What are the key properties of N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 421.44 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168576686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).