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

C27H28F3N5O3S — CID 58311495

IUPAC(5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOCCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O3S/c1-33-7-9-34(10-8-33)26-32-25(36)24(39-26)14-18-3-6-23-20(13-18)16-31-35(23)17-19-4-5-21(38-12-11-37-2)15-22(19)27(28,29)30/h3-6,13-16H,7-12,17H2,1-2H3/b24-14-
InChIKeyUISXDCMZGHDFSV-OYKKKHCWSA-N
MW559.61 g/mol
LogP4.35
Rot. Bonds7

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

(5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 58311495) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID58311495
Molecular FormulaC27H28F3N5O3S
Molecular Weight559.61 g/mol
Exact Mass559.19
IUPAC Name(5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOCCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O3S/c1-33-7-9-34(10-8-33)26-32-25(36)24(39-26)14-18-3-6-23-20(13-18)16-31-35(23)17-19-4-5-21(38-12-11-37-2)15-22(19)27(28,29)30/h3-6,13-16H,7-12,17H2,1-2H3/b24-14-
InChIKeyUISXDCMZGHDFSV-OYKKKHCWSA-N
XLogP4.35
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 58311495) is (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is COCCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is UISXDCMZGHDFSV-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-33-7-9-34(10-8-33)26-32-25(36)24(39-26)14-18-3-6-23-20(13-18)16-31-35(23)17-19-4-5-21(38-12-11-37-2)15-22(19)27(28,29)30/h3-6,13-16H,7-12,17H2,1-2H3/b24-14-.
What are the key properties of (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 559.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).