2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate

C26H32NO3S+ — CID 3137538

IUPAC2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate
SMILESCc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C26H32NO3S/c1-18-24(31-17-27(18)16-23(28)22-5-3-2-4-6-22)7-8-30-25(29)15-26-12-19-9-20(13-26)11-21(10-19)14-26/h2-6,17,19-21H,7-16H2,1H3/q+1
InChIKeyYKMGIQFQSWWKGW-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.92
Rot. Bonds8

About 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate

2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate (PubChem CID 3137538) has the molecular formula C26H32NO3S+ and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate
PubChem CID3137538
Molecular FormulaC26H32NO3S+
Molecular Weight438.61 g/mol
Exact Mass438.21
IUPAC Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate
SMILESCc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C26H32NO3S/c1-18-24(31-17-27(18)16-23(28)22-5-3-2-4-6-22)7-8-30-25(29)15-26-12-19-9-20(13-26)11-21(10-19)14-26/h2-6,17,19-21H,7-16H2,1H3/q+1
InChIKeyYKMGIQFQSWWKGW-UHFFFAOYSA-N
XLogP4.92
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate?
The IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate (CID 3137538) is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate.
What is the SMILES notation for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate?
The canonical SMILES for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate is Cc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate?
The InChIKey is YKMGIQFQSWWKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32NO3S/c1-18-24(31-17-27(18)16-23(28)22-5-3-2-4-6-22)7-8-30-25(29)15-26-12-19-9-20(13-26)11-21(10-19)14-26/h2-6,17,19-21H,7-16H2,1H3/q+1.
What are the key properties of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate?
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate has a molecular weight of 438.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 3137538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).