5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one

C37H40FN3O2S — CID 72645490

IUPAC5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one
SMILESCN(C)CCN(Cc1ccccc1)C1=NC(=O)C(=Cc2cccc(-c3cc(F)c(O)c(C45CC6CC(CC(C6)C4)C5)c3)c2)S1
InChIInChI=1S/C37H40FN3O2S/c1-40(2)11-12-41(23-24-7-4-3-5-8-24)36-39-35(43)33(44-36)17-25-9-6-10-29(16-25)30-18-31(34(42)32(38)19-30)37-20-26-13-27(21-37)15-28(14-26)22-37/h3-10,16-19,26-28,42H,11-15,20-23H2,1-2H3
InChIKeyBOBYWSVLZIYVCO-UHFFFAOYSA-N
MW609.81 g/mol
LogP7.70
Rot. Bonds8

About 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one

5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one (PubChem CID 72645490) has the molecular formula C37H40FN3O2S and a molecular weight of 609.81 g/mol. Its IUPAC name is 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one
PubChem CID72645490
Molecular FormulaC37H40FN3O2S
Molecular Weight609.81 g/mol
Exact Mass609.28
IUPAC Name5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one
SMILESCN(C)CCN(Cc1ccccc1)C1=NC(=O)C(=Cc2cccc(-c3cc(F)c(O)c(C45CC6CC(CC(C6)C4)C5)c3)c2)S1
InChIInChI=1S/C37H40FN3O2S/c1-40(2)11-12-41(23-24-7-4-3-5-8-24)36-39-35(43)33(44-36)17-25-9-6-10-29(16-25)30-18-31(34(42)32(38)19-30)37-20-26-13-27(21-37)15-28(14-26)22-37/h3-10,16-19,26-28,42H,11-15,20-23H2,1-2H3
InChIKeyBOBYWSVLZIYVCO-UHFFFAOYSA-N
XLogP7.70
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 57.70
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-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one?
The IUPAC name of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one (CID 72645490) is 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one?
The canonical SMILES for 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one is CN(C)CCN(Cc1ccccc1)C1=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-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one?
The InChIKey is BOBYWSVLZIYVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O2S/c1-40(2)11-12-41(23-24-7-4-3-5-8-24)36-39-35(43)33(44-36)17-25-9-6-10-29(16-25)30-18-31(34(42)32(38)19-30)37-20-26-13-27(21-37)15-28(14-26)22-37/h3-10,16-19,26-28,42H,11-15,20-23H2,1-2H3.
What are the key properties of 5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one?
5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one has a molecular weight of 609.81 g/mol, XLogP of 7.70, 8 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-[benzyl-[2-(dimethylamino)ethyl]amino]-1,3-thiazol-4-one is sourced from PubChem (CID 72645490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).