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

C26H24F6N2O4S — CID 11635557

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3C(C)COCC3C)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H24F6N2O4S/c1-14-11-37-12-15(2)34(14)24-33-23(35)22(39-24)9-16-4-7-20(21(8-16)36-3)38-13-17-5-6-18(25(27,28)29)10-19(17)26(30,31)32/h4-10,14-15H,11-13H2,1-3H3/b22-9+
InChIKeyGZZBQLJORXOKEL-LSFURLLWSA-N
MW574.54 g/mol
LogP6.39
Rot. Bonds5

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

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (PubChem CID 11635557) has the molecular formula C26H24F6N2O4S and a molecular weight of 574.54 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
PubChem CID11635557
Molecular FormulaC26H24F6N2O4S
Molecular Weight574.54 g/mol
Exact Mass574.14
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3C(C)COCC3C)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H24F6N2O4S/c1-14-11-37-12-15(2)34(14)24-33-23(35)22(39-24)9-16-4-7-20(21(8-16)36-3)38-13-17-5-6-18(25(27,28)29)10-19(17)26(30,31)32/h4-10,14-15H,11-13H2,1-3H3/b22-9+
InChIKeyGZZBQLJORXOKEL-LSFURLLWSA-N
XLogP6.39
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 56.39
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': '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-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (CID 11635557) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-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-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3C(C)COCC3C)=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-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The InChIKey is GZZBQLJORXOKEL-LSFURLLWSA-N. The full InChI is InChI=1S/C26H24F6N2O4S/c1-14-11-37-12-15(2)34(14)24-33-23(35)22(39-24)9-16-4-7-20(21(8-16)36-3)38-13-17-5-6-18(25(27,28)29)10-19(17)26(30,31)32/h4-10,14-15H,11-13H2,1-3H3/b22-9+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one has a molecular weight of 574.54 g/mol, XLogP of 6.39, 5 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-(3,5-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11635557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).