(5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one

C25H23F3N4O4S — CID 58311515

About (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one

(5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 58311515) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
• PubChem CID: 58311515
• Molecular Formula: C25H23F3N4O4S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.14
• IUPAC Name: (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
• SMILES: COC[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(O)cc4C(F)(F)F)c3)S2)CCO1
• InChI: InChI=1S/C25H23F3N4O4S/c1-35-14-19-13-31(6-7-36-19)24-30-23(34)22(37-24)9-15-2-5-21-17(8-15)11-29-32(21)12-16-3-4-18(33)10-20(16)25(26,27)28/h2-5,8-11,19,33H,6-7,12-14H2,1H3/b22-9-/t19-/m0/s1
• InChIKey: FULLQCOUBWELFE-INQBOMSASA-N
• XLogP: 4.13
• TPSA: 89.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one (CID 58311515) is (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one is COC[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(O)cc4C(F)(F)F)c3)S2)CCO1.

What is the InChIKey of (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?

The InChIKey is FULLQCOUBWELFE-INQBOMSASA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c1-35-14-19-13-31(6-7-36-19)24-30-23(34)22(37-24)9-15-2-5-21-17(8-15)11-29-32(21)12-16-3-4-18(33)10-20(16)25(26,27)28/h2-5,8-11,19,33H,6-7,12-14H2,1H3/b22-9-/t19-/m0/s1.

What are the key properties of (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?

(5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 532.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).