5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one

C26H23F6N5O2S — CID 123193273

About 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 123193273) has the molecular formula C26H23F6N5O2S and a molecular weight of 583.56 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 123193273
• Molecular Formula: C26H23F6N5O2S
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.15
• IUPAC Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: COCC1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CCN1
• InChI: InChI=1S/C26H23F6N5O2S/c1-39-14-19-13-36(7-6-33-19)24-35-23(38)22(40-24)9-15-2-5-21-17(8-15)11-34-37(21)12-16-3-4-18(25(27,28)29)10-20(16)26(30,31)32/h2-5,8-11,19,33H,6-7,12-14H2,1H3
• InChIKey: XTJMGPMZEATGML-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	5.01
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 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 123193273) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one is COCC1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CCN1.

What is the InChIKey of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is XTJMGPMZEATGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O2S/c1-39-14-19-13-36(7-6-33-19)24-35-23(38)22(40-24)9-15-2-5-21-17(8-15)11-34-37(21)12-16-3-4-18(25(27,28)29)10-20(16)26(30,31)32/h2-5,8-11,19,33H,6-7,12-14H2,1H3.

What are the key properties of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one?

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 583.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(methoxymethyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 123193273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).