5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one

C26H26F3N5O2S — CID 137059156

IUPAC5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one
SMILESCOc1ccc(Cn2ncc3cc(C=C4S/C(=N/CCN5CCCC5)NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N5O2S/c1-36-20-6-5-18(21(14-20)26(27,28)29)16-34-22-7-4-17(12-19(22)15-31-34)13-23-24(35)32-25(37-23)30-8-11-33-9-2-3-10-33/h4-7,12-15H,2-3,8-11,16H2,1H3,(H,30,32,35)
InChIKeyDCWROFWENXNQEO-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.77
Rot. Bonds7

About 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one

5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one (PubChem CID 137059156) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one
PubChem CID137059156
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC Name5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one
SMILESCOc1ccc(Cn2ncc3cc(C=C4S/C(=N/CCN5CCCC5)NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N5O2S/c1-36-20-6-5-18(21(14-20)26(27,28)29)16-34-22-7-4-17(12-19(22)15-31-34)13-23-24(35)32-25(37-23)30-8-11-33-9-2-3-10-33/h4-7,12-15H,2-3,8-11,16H2,1H3,(H,30,32,35)
InChIKeyDCWROFWENXNQEO-UHFFFAOYSA-N
XLogP4.77
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one (CID 137059156) is 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one is COc1ccc(Cn2ncc3cc(C=C4S/C(=N/CCN5CCCC5)NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one?
The InChIKey is DCWROFWENXNQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c1-36-20-6-5-18(21(14-20)26(27,28)29)16-34-22-7-4-17(12-19(22)15-31-34)13-23-24(35)32-25(37-23)30-8-11-33-9-2-3-10-33/h4-7,12-15H,2-3,8-11,16H2,1H3,(H,30,32,35).
What are the key properties of 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one?
5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 529.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-pyrrolidin-1-ylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 137059156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).