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

C27H28F3N5O2S — CID 58391488

IUPAC(5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)CCN5CCOCC5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O2S/c1-18-3-5-20(22(13-18)27(28,29)30)17-35-23-6-4-19(14-21(23)16-31-35)15-24-25(36)32-26(38-24)33(2)7-8-34-9-11-37-12-10-34/h3-6,13-16H,7-12,17H2,1-2H3/b24-15-
InChIKeyIBAVFNPQRIXRNV-IWIPYMOSSA-N
MW543.62 g/mol
LogP4.65
Rot. Bonds6

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

(5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58391488) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58391488
Molecular FormulaC27H28F3N5O2S
Molecular Weight543.62 g/mol
Exact Mass543.19
IUPAC Name(5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)CCN5CCOCC5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O2S/c1-18-3-5-20(22(13-18)27(28,29)30)17-35-23-6-4-19(14-21(23)16-31-35)15-24-25(36)32-26(38-24)33(2)7-8-34-9-11-37-12-10-34/h3-6,13-16H,7-12,17H2,1-2H3/b24-15-
InChIKeyIBAVFNPQRIXRNV-IWIPYMOSSA-N
XLogP4.65
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58391488) is (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-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-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)CCN5CCOCC5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is IBAVFNPQRIXRNV-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-18-3-5-20(22(13-18)27(28,29)30)17-35-23-6-4-19(14-21(23)16-31-35)15-24-25(36)32-26(38-24)33(2)7-8-34-9-11-37-12-10-34/h3-6,13-16H,7-12,17H2,1-2H3/b24-15-.
What are the key properties of (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 543.62 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[methyl(2-morpholin-4-ylethyl)amino]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58391488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).