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

C30H31FN2O3S — CID 10218009

IUPAC(5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)S/C1=C\c1cccc(-c2cc(F)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C30H31FN2O3S/c31-25-14-23(13-24(27(25)34)30-15-19-8-20(16-30)10-21(9-19)17-30)22-3-1-2-18(11-22)12-26-28(35)32-29(37-26)33-4-6-36-7-5-33/h1-3,11-14,19-21,34H,4-10,15-17H2/b26-12-
InChIKeyJYQUSANUOZNXJI-ZRGSRPPYSA-N
MW518.65 g/mol
LogP5.97
Rot. Bonds3

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

(5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 10218009) has the molecular formula C30H31FN2O3S and a molecular weight of 518.65 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID10218009
Molecular FormulaC30H31FN2O3S
Molecular Weight518.65 g/mol
Exact Mass518.20
IUPAC Name(5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)S/C1=C\c1cccc(-c2cc(F)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C30H31FN2O3S/c31-25-14-23(13-24(27(25)34)30-15-19-8-20(16-30)10-21(9-19)17-30)22-3-1-2-18(11-22)12-26-28(35)32-29(37-26)33-4-6-36-7-5-33/h1-3,11-14,19-21,34H,4-10,15-17H2/b26-12-
InChIKeyJYQUSANUOZNXJI-ZRGSRPPYSA-N
XLogP5.97
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.97
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 (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 10218009) is (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCOCC2)S/C1=C\c1cccc(-c2cc(F)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1.
What is the InChIKey of (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is JYQUSANUOZNXJI-ZRGSRPPYSA-N. The full InChI is InChI=1S/C30H31FN2O3S/c31-25-14-23(13-24(27(25)34)30-15-19-8-20(16-30)10-21(9-19)17-30)22-3-1-2-18(11-22)12-26-28(35)32-29(37-26)33-4-6-36-7-5-33/h1-3,11-14,19-21,34H,4-10,15-17H2/b26-12-.
What are the key properties of (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
(5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 518.65 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 10218009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).