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

C25H23F6N3O3S — CID 11621032

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCNCC3C)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H23F6N3O3S/c1-14-12-32-7-8-34(14)23-33-22(35)21(38-23)10-15-3-6-19(20(9-15)36-2)37-13-16-4-5-17(24(26,27)28)11-18(16)25(29,30)31/h3-6,9-11,14,32H,7-8,12-13H2,1-2H3/b21-10+
InChIKeyVKFJPQKVBULUEB-UFFVCSGVSA-N
MW559.53 g/mol
LogP5.58
Rot. Bonds5

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

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 11621032) has the molecular formula C25H23F6N3O3S and a molecular weight of 559.53 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID11621032
Molecular FormulaC25H23F6N3O3S
Molecular Weight559.53 g/mol
Exact Mass559.14
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCNCC3C)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H23F6N3O3S/c1-14-12-32-7-8-34(14)23-33-22(35)21(38-23)10-15-3-6-19(20(9-15)36-2)37-13-16-4-5-17(24(26,27)28)11-18(16)25(29,30)31/h3-6,9-11,14,32H,7-8,12-13H2,1-2H3/b21-10+
InChIKeyVKFJPQKVBULUEB-UFFVCSGVSA-N
XLogP5.58
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 55.58
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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 11621032) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCNCC3C)=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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is VKFJPQKVBULUEB-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H23F6N3O3S/c1-14-12-32-7-8-34(14)23-33-22(35)21(38-23)10-15-3-6-19(20(9-15)36-2)37-13-16-4-5-17(24(26,27)28)11-18(16)25(29,30)31/h3-6,9-11,14,32H,7-8,12-13H2,1-2H3/b21-10+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 559.53 g/mol, XLogP of 5.58, 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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11621032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).