(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one

C25H22F6N2O4S — CID 11512431

About (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one (PubChem CID 11512431) has the molecular formula C25H22F6N2O4S and a molecular weight of 560.52 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 11512431
• Molecular Formula: C25H22F6N2O4S
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.12
• IUPAC Name: (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2/SC(N3CCC[C@H]3CO)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H22F6N2O4S/c1-36-20-9-14(10-21-22(35)32-23(38-21)33-8-2-3-17(33)12-34)4-7-19(20)37-13-15-5-6-16(24(26,27)28)11-18(15)25(29,30)31/h4-7,9-11,17,34H,2-3,8,12-13H2,1H3/b21-10+/t17-/m0/s1
• InChIKey: RIQXFEGFEJMYNU-GVLJNOETSA-N
• XLogP: 5.74
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one (CID 11512431) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCC[C@H]3CO)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one?

The InChIKey is RIQXFEGFEJMYNU-GVLJNOETSA-N. The full InChI is InChI=1S/C25H22F6N2O4S/c1-36-20-9-14(10-21-22(35)32-23(38-21)33-8-2-3-17(33)12-34)4-7-19(20)37-13-15-5-6-16(24(26,27)28)11-18(15)25(29,30)31/h4-7,9-11,17,34H,2-3,8,12-13H2,1H3/b21-10+/t17-/m0/s1.

What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one?

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 560.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 11512431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).