5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione

C26H27NO2S2 — CID 91348619

IUPAC5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESOc1ccc(-c2cccc(Cc3sc(=S)[nH]c3O)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H27NO2S2/c28-22-5-4-20(11-21(22)26-12-16-6-17(13-26)8-18(7-16)14-26)19-3-1-2-15(9-19)10-23-24(29)27-25(30)31-23/h1-5,9,11,16-18,28-29H,6-8,10,12-14H2,(H,27,30)
InChIKeyOKJGXTSZICMHKA-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.94
Rot. Bonds4

About 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione

5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione (PubChem CID 91348619) has the molecular formula C26H27NO2S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
PubChem CID91348619
Molecular FormulaC26H27NO2S2
Molecular Weight449.64 g/mol
Exact Mass449.15
IUPAC Name5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESOc1ccc(-c2cccc(Cc3sc(=S)[nH]c3O)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H27NO2S2/c28-22-5-4-20(11-21(22)26-12-16-6-17(13-26)8-18(7-16)14-26)19-3-1-2-15(9-19)10-23-24(29)27-25(30)31-23/h1-5,9,11,16-18,28-29H,6-8,10,12-14H2,(H,27,30)
InChIKeyOKJGXTSZICMHKA-UHFFFAOYSA-N
XLogP6.94
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione (CID 91348619) is 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione is Oc1ccc(-c2cccc(Cc3sc(=S)[nH]c3O)c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The InChIKey is OKJGXTSZICMHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S2/c28-22-5-4-20(11-21(22)26-12-16-6-17(13-26)8-18(7-16)14-26)19-3-1-2-15(9-19)10-23-24(29)27-25(30)31-23/h1-5,9,11,16-18,28-29H,6-8,10,12-14H2,(H,27,30).
What are the key properties of 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione has a molecular weight of 449.64 g/mol, XLogP of 6.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 91348619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).