(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C24H21F6N3O2S — CID 11562777

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)S2)CC1
InChIInChI=1S/C24H21F6N3O2S/c1-32-8-10-33(11-9-32)22-31-21(34)20(36-22)12-15-2-6-18(7-3-15)35-14-16-4-5-17(23(25,26)27)13-19(16)24(28,29)30/h2-7,12-13H,8-11,14H2,1H3/b20-12+
InChIKeyGZAYHBSPIOAAGV-UDWIEESQSA-N
MW529.51 g/mol
LogP5.52
Rot. Bonds4

About (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 11562777) has the molecular formula C24H21F6N3O2S and a molecular weight of 529.51 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID11562777
Molecular FormulaC24H21F6N3O2S
Molecular Weight529.51 g/mol
Exact Mass529.13
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)S2)CC1
InChIInChI=1S/C24H21F6N3O2S/c1-32-8-10-33(11-9-32)22-31-21(34)20(36-22)12-15-2-6-18(7-3-15)35-14-16-4-5-17(23(25,26)27)13-19(16)24(28,29)30/h2-7,12-13H,8-11,14H2,1H3/b20-12+
InChIKeyGZAYHBSPIOAAGV-UDWIEESQSA-N
XLogP5.52
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 11562777) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)S2)CC1.
What is the InChIKey of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is GZAYHBSPIOAAGV-UDWIEESQSA-N. The full InChI is InChI=1S/C24H21F6N3O2S/c1-32-8-10-33(11-9-32)22-31-21(34)20(36-22)12-15-2-6-18(7-3-15)35-14-16-4-5-17(23(25,26)27)13-19(16)24(28,29)30/h2-7,12-13H,8-11,14H2,1H3/b20-12+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 529.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11562777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).