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

IUPAC5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)SC1=Cc1ccc(OC(F)(F)F)c(-c2cc(F)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=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
InChIKeyJMZKKRQWOCWCOM-UHFFFAOYSA-N
MW602.65 g/mol
LogP6.87
Rot. Bonds4

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 Name5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID72645419
Molecular FormulaC31H30F4N2O4S
Molecular Weight602.65 g/mol
Exact Mass602.19
IUPAC Name5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(trifluoromethoxy)phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)SC1=Cc1ccc(OC(F)(F)F)c(-c2cc(F)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=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
InChIKeyJMZKKRQWOCWCOM-UHFFFAOYSA-N
XLogP6.87
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 56.87
H-Bond Donors ≤ 51
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-[[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).