5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

C32H35FN2O3S — CID 86592369

IUPAC5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
SMILESC[C@H]1CN(C2=NC(=O)C(=Cc3cccc(-c4cc(F)c(O)c(C56CC7CC(CC(C7)C5)C6)c4)c3)S2)C[C@H](C)O1
InChIInChI=1S/C32H35FN2O3S/c1-18-16-35(17-19(2)38-18)31-34-30(37)28(39-31)10-20-4-3-5-24(9-20)25-11-26(29(36)27(33)12-25)32-13-21-6-22(14-32)8-23(7-21)15-32/h3-5,9-12,18-19,21-23,36H,6-8,13-17H2,1-2H3/t18-,19-,21?,22?,23?,32?/m0/s1
InChIKeyXYOBRIUHELWOIS-MMYSMTJCSA-N
MW546.71 g/mol
LogP6.75
Rot. Bonds3

About 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 86592369) has the molecular formula C32H35FN2O3S and a molecular weight of 546.71 g/mol. Its IUPAC name is 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
PubChem CID86592369
Molecular FormulaC32H35FN2O3S
Molecular Weight546.71 g/mol
Exact Mass546.24
IUPAC Name5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
SMILESC[C@H]1CN(C2=NC(=O)C(=Cc3cccc(-c4cc(F)c(O)c(C56CC7CC(CC(C7)C5)C6)c4)c3)S2)C[C@H](C)O1
InChIInChI=1S/C32H35FN2O3S/c1-18-16-35(17-19(2)38-18)31-34-30(37)28(39-31)10-20-4-3-5-24(9-20)25-11-26(29(36)27(33)12-25)32-13-21-6-22(14-32)8-23(7-21)15-32/h3-5,9-12,18-19,21-23,36H,6-8,13-17H2,1-2H3/t18-,19-,21?,22?,23?,32?/m0/s1
InChIKeyXYOBRIUHELWOIS-MMYSMTJCSA-N
XLogP6.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.75
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 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The IUPAC name of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (CID 86592369) is 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The canonical SMILES for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is C[C@H]1CN(C2=NC(=O)C(=Cc3cccc(-c4cc(F)c(O)c(C56CC7CC(CC(C7)C5)C6)c4)c3)S2)C[C@H](C)O1.
What is the InChIKey of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The InChIKey is XYOBRIUHELWOIS-MMYSMTJCSA-N. The full InChI is InChI=1S/C32H35FN2O3S/c1-18-16-35(17-19(2)38-18)31-34-30(37)28(39-31)10-20-4-3-5-24(9-20)25-11-26(29(36)27(33)12-25)32-13-21-6-22(14-32)8-23(7-21)15-32/h3-5,9-12,18-19,21-23,36H,6-8,13-17H2,1-2H3/t18-,19-,21?,22?,23?,32?/m0/s1.
What are the key properties of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 546.71 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 86592369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).