(5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C25H24F3N5OS — CID 58311551

IUPAC(5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N5OS/c1-16-3-5-18(20(11-16)25(26,27)28)15-33-21-6-4-17(12-19(21)14-29-33)13-22-23(34)30-24(35-22)32-9-7-31(2)8-10-32/h3-6,11-14H,7-10,15H2,1-2H3/b22-13-
InChIKeyBQXJIMUTTZZQNC-XKZIYDEJSA-N
MW499.56 g/mol
LogP4.63
Rot. Bonds3

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

(5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311551) has the molecular formula C25H24F3N5OS and a molecular weight of 499.56 g/mol. Its IUPAC name is (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58311551
Molecular FormulaC25H24F3N5OS
Molecular Weight499.56 g/mol
Exact Mass499.17
IUPAC Name(5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N5OS/c1-16-3-5-18(20(11-16)25(26,27)28)15-33-21-6-4-17(12-19(21)14-29-33)13-22-23(34)30-24(35-22)32-9-7-31(2)8-10-32/h3-6,11-14H,7-10,15H2,1-2H3/b22-13-
InChIKeyBQXJIMUTTZZQNC-XKZIYDEJSA-N
XLogP4.63
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311551) is (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is BQXJIMUTTZZQNC-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H24F3N5OS/c1-16-3-5-18(20(11-16)25(26,27)28)15-33-21-6-4-17(12-19(21)14-29-33)13-22-23(34)30-24(35-22)32-9-7-31(2)8-10-32/h3-6,11-14H,7-10,15H2,1-2H3/b22-13-.
What are the key properties of (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 499.56 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylpiperazin-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).