(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C27H26F3N5O2S — CID 58311555

About (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311555) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58311555
• Molecular Formula: C27H26F3N5O2S
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.18
• IUPAC Name: (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: C=C(C)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H26F3N5O2S/c1-16(2)18-4-5-19(22(11-18)27(28,29)30)13-35-23-6-3-17(9-20(23)12-32-35)10-24-25(37)33-26(38-24)34-8-7-31-21(14-34)15-36/h3-6,9-12,21,31,36H,1,7-8,13-15H2,2H3/b24-10-/t21-/m1/s1
• InChIKey: IMTMSWDNNABPRM-JFQAXYCLSA-N
• XLogP: 4.37
• TPSA: 82.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311555) is (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is C=C(C)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.

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

The InChIKey is IMTMSWDNNABPRM-JFQAXYCLSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-16(2)18-4-5-19(22(11-18)27(28,29)30)13-35-23-6-3-17(9-20(23)12-32-35)10-24-25(37)33-26(38-24)34-8-7-31-21(14-34)15-36/h3-6,9-12,21,31,36H,1,7-8,13-15H2,2H3/b24-10-/t21-/m1/s1.

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

(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 541.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).