[(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate

C29H33F3N4O4S — CID 88870274

About [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate

[(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate (PubChem CID 88870274) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate
• PubChem CID: 88870274
• Molecular Formula: C29H33F3N4O4S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.22
• IUPAC Name: [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate
• SMILES: CC(=O)O/N=C(\C)c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CNCCN2CCOCC2)cc1C
• InChI: InChI=1S/C29H33F3N4O4S/c1-19-16-24(8-9-25(19)20(2)35-40-21(3)37)39-18-27-26(17-33-10-11-36-12-14-38-15-13-36)34-28(41-27)22-4-6-23(7-5-22)29(30,31)32/h4-9,16,33H,10-15,17-18H2,1-3H3/b35-20+
• InChIKey: OQZKOBIAFXOBPE-JEPNHJGPSA-N
• XLogP: 5.43
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate?

The IUPAC name of [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate (CID 88870274) is [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate.

What is the SMILES notation for [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate?

The canonical SMILES for [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CNCCN2CCOCC2)cc1C.

What is the InChIKey of [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate?

The InChIKey is OQZKOBIAFXOBPE-JEPNHJGPSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-19-16-24(8-9-25(19)20(2)35-40-21(3)37)39-18-27-26(17-33-10-11-36-12-14-38-15-13-36)34-28(41-27)22-4-6-23(7-5-22)29(30,31)32/h4-9,16,33H,10-15,17-18H2,1-3H3/b35-20+.

What are the key properties of [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate?

[(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate has a molecular weight of 590.67 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 88870274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).