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

C25H23F3N4O3S — CID 58311631

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

(5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311631) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58311631
• Molecular Formula: C25H23F3N4O3S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.14
• IUPAC Name: (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCO[C@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H23F3N4O3S/c1-15-2-4-17(20(8-15)25(26,27)28)12-32-21-5-3-16(9-18(21)11-29-32)10-22-23(34)30-24(36-22)31-6-7-35-19(13-31)14-33/h2-5,8-11,19,33H,6-7,12-14H2,1H3/b22-10-/t19-/m0/s1
• InChIKey: BVNSNWLEJKHLJC-QSLAWHRQSA-N
• XLogP: 4.08
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311631) is (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-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-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCO[C@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.

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

The InChIKey is BVNSNWLEJKHLJC-QSLAWHRQSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-15-2-4-17(20(8-15)25(26,27)28)12-32-21-5-3-16(9-18(21)11-29-32)10-22-23(34)30-24(36-22)31-6-7-35-19(13-31)14-33/h2-5,8-11,19,33H,6-7,12-14H2,1H3/b22-10-/t19-/m0/s1.

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

(5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 516.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).