3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H27NO3S2 — CID 123749695

IUPAC3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CC2OC(c3ccccc3)=CC2CO)SC(=S)N1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H27NO3S2/c27-13-19-11-20(16-4-2-1-3-5-16)29-21(19)12-22-24(28)26(25(30)31-22)23-17-7-14-6-15(9-17)10-18(23)8-14/h1-5,11-12,14-15,17-19,21,23,27H,6-10,13H2
InChIKeyLLQMMAWCTKTIOT-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.60
Rot. Bonds4

About 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123749695) has the molecular formula C25H27NO3S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID123749695
Molecular FormulaC25H27NO3S2
Molecular Weight453.63 g/mol
Exact Mass453.14
IUPAC Name3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CC2OC(c3ccccc3)=CC2CO)SC(=S)N1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H27NO3S2/c27-13-19-11-20(16-4-2-1-3-5-16)29-21(19)12-22-24(28)26(25(30)31-22)23-17-7-14-6-15(9-17)10-18(23)8-14/h1-5,11-12,14-15,17-19,21,23,27H,6-10,13H2
InChIKeyLLQMMAWCTKTIOT-UHFFFAOYSA-N
XLogP4.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123749695) is 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=CC2OC(c3ccccc3)=CC2CO)SC(=S)N1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LLQMMAWCTKTIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S2/c27-13-19-11-20(16-4-2-1-3-5-16)29-21(19)12-22-24(28)26(25(30)31-22)23-17-7-14-6-15(9-17)10-18(23)8-14/h1-5,11-12,14-15,17-19,21,23,27H,6-10,13H2.
What are the key properties of 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.63 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-5-[[3-(hydroxymethyl)-5-phenyl-2,3-dihydrofuran-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123749695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).