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

C27H27F3N4O4S — CID 67240887

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

(5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 67240887) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is (5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 67240887
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: (5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: CC(C)(O)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCOC(CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N4O4S/c1-26(2,37)19-5-4-17(21(11-19)27(28,29)30)13-34-22-6-3-16(9-18(22)12-31-34)10-23-24(36)32-25(39-23)33-7-8-38-20(14-33)15-35/h3-6,9-12,20,35,37H,7-8,13-15H2,1-2H3/b23-10-
• InChIKey: IQXOOJSFNHCPCH-RMORIDSASA-N
• XLogP: 3.99
• TPSA: 100.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 67240887) is (5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is CC(C)(O)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCOC(CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.

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

The InChIKey is IQXOOJSFNHCPCH-RMORIDSASA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-26(2,37)19-5-4-17(21(11-19)27(28,29)30)13-34-22-6-3-16(9-18(22)12-31-34)10-23-24(36)32-25(39-23)33-7-8-38-20(14-33)15-35/h3-6,9-12,20,35,37H,7-8,13-15H2,1-2H3/b23-10-.

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

(5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 560.60 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 67240887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).