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

C27H28F3N5O2S — CID 58391488

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

(5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58391488) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58391488
• Molecular Formula: C27H28F3N5O2S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.19
• IUPAC Name: (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)CCN5CCOCC5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H28F3N5O2S/c1-18-3-5-20(22(13-18)27(28,29)30)17-35-23-6-4-19(14-21(23)16-31-35)15-24-25(36)32-26(38-24)33(2)7-8-34-9-11-37-12-10-34/h3-6,13-16H,7-12,17H2,1-2H3/b24-15-
• InChIKey: IBAVFNPQRIXRNV-IWIPYMOSSA-N
• XLogP: 4.65
• TPSA: 62.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58391488) is (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)CCN5CCOCC5)=NC4=O)ccc32)c(C(F)(F)F)c1.

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

The InChIKey is IBAVFNPQRIXRNV-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-18-3-5-20(22(13-18)27(28,29)30)17-35-23-6-4-19(14-21(23)16-31-35)15-24-25(36)32-26(38-24)33(2)7-8-34-9-11-37-12-10-34/h3-6,13-16H,7-12,17H2,1-2H3/b24-15-.

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

(5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 543.62 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58391488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).