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

C30H32N2O2S — CID 72645445

IUPAC5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)SC1=Cc1cccc(-c2cccc(C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C30H32N2O2S/c33-28-27(35-29(31-28)32-7-9-34-10-8-32)15-20-3-1-4-24(14-20)25-5-2-6-26(16-25)30-17-21-11-22(18-30)13-23(12-21)19-30/h1-6,14-16,21-23H,7-13,17-19H2
InChIKeyXRGONLKOXJYABE-UHFFFAOYSA-N
MW484.67 g/mol
LogP6.12
Rot. Bonds3

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

5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 72645445) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID72645445
Molecular FormulaC30H32N2O2S
Molecular Weight484.67 g/mol
Exact Mass484.22
IUPAC Name5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)SC1=Cc1cccc(-c2cccc(C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C30H32N2O2S/c33-28-27(35-29(31-28)32-7-9-34-10-8-32)15-20-3-1-4-24(14-20)25-5-2-6-26(16-25)30-17-21-11-22(18-30)13-23(12-21)19-30/h1-6,14-16,21-23H,7-13,17-19H2
InChIKeyXRGONLKOXJYABE-UHFFFAOYSA-N
XLogP6.12
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.12
H-Bond Donors ≤ 50
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)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 72645445) is 5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCOCC2)SC1=Cc1cccc(-c2cccc(C34CC5CC(CC(C5)C3)C4)c2)c1.
What is the InChIKey of 5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is XRGONLKOXJYABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2S/c33-28-27(35-29(31-28)32-7-9-34-10-8-32)15-20-3-1-4-24(14-20)25-5-2-6-26(16-25)30-17-21-11-22(18-30)13-23(12-21)19-30/h1-6,14-16,21-23H,7-13,17-19H2.
What are the key properties of 5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 484.67 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(1-adamantyl)phenyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 72645445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).