methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate

C27H26F3N5O4S — CID 58311730

About methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate

methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 58311730) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 58311730
• Molecular Formula: C27H26F3N5O4S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.17
• IUPAC Name: methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C)cc4C(F)(F)F)c3)S2)C[C@@H]1CO
• InChI: InChI=1S/C27H26F3N5O4S/c1-16-3-5-18(21(9-16)27(28,29)30)13-35-22-6-4-17(10-19(22)12-31-35)11-23-24(37)32-25(40-23)33-7-8-34(26(38)39-2)20(14-33)15-36/h3-6,9-12,20,36H,7-8,13-15H2,1-2H3/b23-11-/t20-/m1/s1
• InChIKey: HOEQOHDXOIJBJM-XMHNKCIGSA-N
• XLogP: 4.13
• TPSA: 100.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
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 methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The IUPAC name of methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 58311730) is methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C)cc4C(F)(F)F)c3)S2)C[C@@H]1CO.

What is the InChIKey of methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The InChIKey is HOEQOHDXOIJBJM-XMHNKCIGSA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c1-16-3-5-18(21(9-16)27(28,29)30)13-35-22-6-4-17(10-19(22)12-31-35)11-23-24(37)32-25(40-23)33-7-8-34(26(38)39-2)20(14-33)15-36/h3-6,9-12,20,36H,7-8,13-15H2,1-2H3/b23-11-/t20-/m1/s1.

What are the key properties of methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate?

methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 573.60 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-(hydroxymethyl)-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58311730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).