methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate

C27H24ClF3N4O4S — CID 58311589

IUPACmethyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate
SMILESCOC(=O)COC1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C27H24ClF3N4O4S/c1-38-24(36)15-39-20-6-8-34(9-7-20)26-33-25(37)23(40-26)11-16-2-5-22-18(10-16)13-32-35(22)14-17-3-4-19(28)12-21(17)27(29,30)31/h2-5,10-13,20H,6-9,14-15H2,1H3/b23-11-
InChIKeyHIXGWSJBAGXXBD-KSEXSDGBSA-N
MW593.03 g/mol
LogP5.38
Rot. Bonds6

About methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate

methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate (PubChem CID 58311589) has the molecular formula C27H24ClF3N4O4S and a molecular weight of 593.03 g/mol. Its IUPAC name is methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate
PubChem CID58311589
Molecular FormulaC27H24ClF3N4O4S
Molecular Weight593.03 g/mol
Exact Mass592.12
IUPAC Namemethyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate
SMILESCOC(=O)COC1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C27H24ClF3N4O4S/c1-38-24(36)15-39-20-6-8-34(9-7-20)26-33-25(37)23(40-26)11-16-2-5-22-18(10-16)13-32-35(22)14-17-3-4-19(28)12-21(17)27(29,30)31/h2-5,10-13,20H,6-9,14-15H2,1H3/b23-11-
InChIKeyHIXGWSJBAGXXBD-KSEXSDGBSA-N
XLogP5.38
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 55.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate (CID 58311589) is methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate is COC(=O)COC1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1.
What is the InChIKey of methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate?
The InChIKey is HIXGWSJBAGXXBD-KSEXSDGBSA-N. The full InChI is InChI=1S/C27H24ClF3N4O4S/c1-38-24(36)15-39-20-6-8-34(9-7-20)26-33-25(37)23(40-26)11-16-2-5-22-18(10-16)13-32-35(22)14-17-3-4-19(28)12-21(17)27(29,30)31/h2-5,10-13,20H,6-9,14-15H2,1H3/b23-11-.
What are the key properties of methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate?
methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate has a molecular weight of 593.03 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 58311589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).