(5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C25H27FN2O3S — CID 10173800

IUPAC(5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCCC(C)(C)c1cc(-c2cccc(/C=C3/SC(N4CCOCC4)=NC3=O)c2)cc(F)c1O
InChIInChI=1S/C25H27FN2O3S/c1-4-25(2,3)19-14-18(15-20(26)22(19)29)17-7-5-6-16(12-17)13-21-23(30)27-24(32-21)28-8-10-31-11-9-28/h5-7,12-15,29H,4,8-11H2,1-3H3/b21-13+
InChIKeyVYSFTVSVWJQSCM-FYJGNVAPSA-N
MW454.57 g/mol
LogP5.19
Rot. Bonds4

About (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

(5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 10173800) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID10173800
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name(5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCCC(C)(C)c1cc(-c2cccc(/C=C3/SC(N4CCOCC4)=NC3=O)c2)cc(F)c1O
InChIInChI=1S/C25H27FN2O3S/c1-4-25(2,3)19-14-18(15-20(26)22(19)29)17-7-5-6-16(12-17)13-21-23(30)27-24(32-21)28-8-10-31-11-9-28/h5-7,12-15,29H,4,8-11H2,1-3H3/b21-13+
InChIKeyVYSFTVSVWJQSCM-FYJGNVAPSA-N
XLogP5.19
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 10173800) is (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is CCC(C)(C)c1cc(-c2cccc(/C=C3/SC(N4CCOCC4)=NC3=O)c2)cc(F)c1O.
What is the InChIKey of (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is VYSFTVSVWJQSCM-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-4-25(2,3)19-14-18(15-20(26)22(19)29)17-7-5-6-16(12-17)13-21-23(30)27-24(32-21)28-8-10-31-11-9-28/h5-7,12-15,29H,4,8-11H2,1-3H3/b21-13+.
What are the key properties of (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
(5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 454.57 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[3-fluoro-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 10173800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).