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

C27H25F6N3O3S — CID 11692782

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESC=CCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C27H25F6N3O3S/c1-3-8-35-9-11-36(12-10-35)25-34-24(37)23(40-25)14-17-4-7-21(22(13-17)38-2)39-16-18-5-6-19(26(28,29)30)15-20(18)27(31,32)33/h3-7,13-15H,1,8-12,16H2,2H3/b23-14+
InChIKeyASNBLDWDKMJTMZ-OEAKJJBVSA-N
MW585.57 g/mol
LogP6.09
Rot. Bonds7

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

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 11692782) has the molecular formula C27H25F6N3O3S and a molecular weight of 585.57 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID11692782
Molecular FormulaC27H25F6N3O3S
Molecular Weight585.57 g/mol
Exact Mass585.15
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESC=CCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C27H25F6N3O3S/c1-3-8-35-9-11-36(12-10-35)25-34-24(37)23(40-25)14-17-4-7-21(22(13-17)38-2)39-16-18-5-6-19(26(28,29)30)15-20(18)27(31,32)33/h3-7,13-15H,1,8-12,16H2,2H3/b23-14+
InChIKeyASNBLDWDKMJTMZ-OEAKJJBVSA-N
XLogP6.09
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one (CID 11692782) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-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-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one is C=CCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1.
What is the InChIKey of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is ASNBLDWDKMJTMZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H25F6N3O3S/c1-3-8-35-9-11-36(12-10-35)25-34-24(37)23(40-25)14-17-4-7-21(22(13-17)38-2)39-16-18-5-6-19(26(28,29)30)15-20(18)27(31,32)33/h3-7,13-15H,1,8-12,16H2,2H3/b23-14+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 585.57 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 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-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11692782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).