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

C24H21F6N3O3S — CID 11656811

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCNCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H21F6N3O3S/c1-35-19-10-14(11-20-21(34)32-22(37-20)33-8-6-31-7-9-33)2-5-18(19)36-13-15-3-4-16(23(25,26)27)12-17(15)24(28,29)30/h2-5,10-12,31H,6-9,13H2,1H3/b20-11+
InChIKeyAMSTZDLCJWCZMU-RGVLZGJSSA-N
MW545.51 g/mol
LogP5.19
Rot. Bonds5

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

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one (PubChem CID 11656811) has the molecular formula C24H21F6N3O3S and a molecular weight of 545.51 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
PubChem CID11656811
Molecular FormulaC24H21F6N3O3S
Molecular Weight545.51 g/mol
Exact Mass545.12
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCNCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H21F6N3O3S/c1-35-19-10-14(11-20-21(34)32-22(37-20)33-8-6-31-7-9-33)2-5-18(19)36-13-15-3-4-16(23(25,26)27)12-17(15)24(28,29)30/h2-5,10-12,31H,6-9,13H2,1H3/b20-11+
InChIKeyAMSTZDLCJWCZMU-RGVLZGJSSA-N
XLogP5.19
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one (CID 11656811) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCNCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The InChIKey is AMSTZDLCJWCZMU-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H21F6N3O3S/c1-35-19-10-14(11-20-21(34)32-22(37-20)33-8-6-31-7-9-33)2-5-18(19)36-13-15-3-4-16(23(25,26)27)12-17(15)24(28,29)30/h2-5,10-12,31H,6-9,13H2,1H3/b20-11+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one has a molecular weight of 545.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 11656811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).