5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C31H30F4N2O4S — CID 72645419

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

5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 72645419) has the molecular formula C31H30F4N2O4S and a molecular weight of 602.65 g/mol. Its IUPAC name is 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• PubChem CID: 72645419
• Molecular Formula: C31H30F4N2O4S
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.19
• IUPAC Name: 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCOCC2)SC1=Cc1ccc(OC(F)(F)F)c(-c2cc(F)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1
• InChI: InChI=1S/C31H30F4N2O4S/c32-24-13-21(12-23(27(24)38)30-14-18-7-19(15-30)9-20(8-18)16-30)22-10-17(1-2-25(22)41-31(33,34)35)11-26-28(39)36-29(42-26)37-3-5-40-6-4-37/h1-2,10-13,18-20,38H,3-9,14-16H2
• InChIKey: JMZKKRQWOCWCOM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The IUPAC name of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 72645419) is 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The canonical SMILES for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCOCC2)SC1=Cc1ccc(OC(F)(F)F)c(-c2cc(F)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1.

What is the InChIKey of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The InChIKey is JMZKKRQWOCWCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N2O4S/c32-24-13-21(12-23(27(24)38)30-14-18-7-19(15-30)9-20(8-18)16-30)22-10-17(1-2-25(22)41-31(33,34)35)11-26-28(39)36-29(42-26)37-3-5-40-6-4-37/h1-2,10-13,18-20,38H,3-9,14-16H2.

What are the key properties of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 602.65 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 72645419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).