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

C24H20F6N2O4S — CID 87866123

IUPAC5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1cc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1C=C1SC(N2CCOCC2)=NC1=O
InChIInChI=1S/C24H20F6N2O4S/c1-34-19-12-17(36-13-15-2-4-16(23(25,26)27)11-18(15)24(28,29)30)5-3-14(19)10-20-21(33)31-22(37-20)32-6-8-35-9-7-32/h2-5,10-12H,6-9,13H2,1H3
InChIKeyMIRJIQRGOAEXDD-UHFFFAOYSA-N
MW546.49 g/mol
LogP5.61
Rot. Bonds5

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

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 87866123) has the molecular formula C24H20F6N2O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID87866123
Molecular FormulaC24H20F6N2O4S
Molecular Weight546.49 g/mol
Exact Mass546.10
IUPAC Name5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1cc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1C=C1SC(N2CCOCC2)=NC1=O
InChIInChI=1S/C24H20F6N2O4S/c1-34-19-12-17(36-13-15-2-4-16(23(25,26)27)11-18(15)24(28,29)30)5-3-14(19)10-20-21(33)31-22(37-20)32-6-8-35-9-7-32/h2-5,10-12H,6-9,13H2,1H3
InChIKeyMIRJIQRGOAEXDD-UHFFFAOYSA-N
XLogP5.61
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.61
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 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 87866123) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is COc1cc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1C=C1SC(N2CCOCC2)=NC1=O.
What is the InChIKey of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is MIRJIQRGOAEXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O4S/c1-34-19-12-17(36-13-15-2-4-16(23(25,26)27)11-18(15)24(28,29)30)5-3-14(19)10-20-21(33)31-22(37-20)32-6-8-35-9-7-32/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 546.49 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 87866123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).