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

C27H26FNO2S2 — CID 72645433

IUPAC5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=Cc2cccc(-c3cc(F)c(O)c(C45CC6CC(CC(C6)C4)C5)c3)c2)S1
InChIInChI=1S/C27H26FNO2S2/c1-32-26-29-25(31)23(33-26)9-15-3-2-4-19(8-15)20-10-21(24(30)22(28)11-20)27-12-16-5-17(13-27)7-18(6-16)14-27/h2-4,8-11,16-18,30H,5-7,12-14H2,1H3
InChIKeyBFOBBWYSVWJABI-UHFFFAOYSA-N
MW479.64 g/mol
LogP7.00
Rot. Bonds3

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

5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 72645433) has the molecular formula C27H26FNO2S2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID72645433
Molecular FormulaC27H26FNO2S2
Molecular Weight479.64 g/mol
Exact Mass479.14
IUPAC Name5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=Cc2cccc(-c3cc(F)c(O)c(C45CC6CC(CC(C6)C4)C5)c3)c2)S1
InChIInChI=1S/C27H26FNO2S2/c1-32-26-29-25(31)23(33-26)9-15-3-2-4-19(8-15)20-10-21(24(30)22(28)11-20)27-12-16-5-17(13-27)7-18(6-16)14-27/h2-4,8-11,16-18,30H,5-7,12-14H2,1H3
InChIKeyBFOBBWYSVWJABI-UHFFFAOYSA-N
XLogP7.00
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 72645433) is 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)C(=Cc2cccc(-c3cc(F)c(O)c(C45CC6CC(CC(C6)C4)C5)c3)c2)S1.
What is the InChIKey of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is BFOBBWYSVWJABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO2S2/c1-32-26-29-25(31)23(33-26)9-15-3-2-4-19(8-15)20-10-21(24(30)22(28)11-20)27-12-16-5-17(13-27)7-18(6-16)14-27/h2-4,8-11,16-18,30H,5-7,12-14H2,1H3.
What are the key properties of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 479.64 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 72645433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).