4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid

C25H18F6N4O4S — CID 53250155

About 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid

4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid (PubChem CID 53250155) has the molecular formula C25H18F6N4O4S and a molecular weight of 584.50 g/mol. Its IUPAC name is 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid
• PubChem CID: 53250155
• Molecular Formula: C25H18F6N4O4S
• Molecular Weight: 584.50 g/mol
• Exact Mass: 584.10
• IUPAC Name: 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid
• SMILES: O=C1N=C(N2CCOC(C(=O)O)C2)S/C1=C/c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C25H18F6N4O4S/c26-24(27,28)16-3-2-14(17(9-16)25(29,30)31)11-35-18-4-1-13(7-15(18)10-32-35)8-20-21(36)33-23(40-20)34-5-6-39-19(12-34)22(37)38/h1-4,7-10,19H,5-6,11-12H2,(H,37,38)/b20-8+
• InChIKey: CBRHXNPIQOFHRB-DNTJNYDQSA-N
• XLogP: 4.88
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	4.88
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 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid?

The IUPAC name of 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid (CID 53250155) is 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid.

What is the SMILES notation for 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid?

The canonical SMILES for 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid is O=C1N=C(N2CCOC(C(=O)O)C2)S/C1=C/c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.

What is the InChIKey of 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid?

The InChIKey is CBRHXNPIQOFHRB-DNTJNYDQSA-N. The full InChI is InChI=1S/C25H18F6N4O4S/c26-24(27,28)16-3-2-14(17(9-16)25(29,30)31)11-35-18-4-1-13(7-15(18)10-32-35)8-20-21(36)33-23(40-20)34-5-6-39-19(12-34)22(37)38/h1-4,7-10,19H,5-6,11-12H2,(H,37,38)/b20-8+.

What are the key properties of 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid?

4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid has a molecular weight of 584.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]morpholine-2-carboxylic acid is sourced from PubChem (CID 53250155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).