2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate

C27H34NO3S+ — CID 98121118

IUPAC2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate
SMILESCc1c(CCOC(=O)CC23C[C@@H]4C[C@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C27H34NO3S/c1-19-24(32-18-28(19)16-23(29)22-6-4-3-5-7-22)8-9-31-25(30)15-27-13-20-10-21(14-27)12-26(2,11-20)17-27/h3-7,18,20-21H,8-17H2,1-2H3/q+1/t20-,21-,26?,27?/m1/s1
InChIKeyFHMGAVYHQNYIIQ-CUFNRJLSSA-N
MW452.64 g/mol
LogP5.31
Rot. Bonds8

About 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate

2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate (PubChem CID 98121118) has the molecular formula C27H34NO3S+ and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate.

Molecular Properties

Compound Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate
PubChem CID98121118
Molecular FormulaC27H34NO3S+
Molecular Weight452.64 g/mol
Exact Mass452.23
IUPAC Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate
SMILESCc1c(CCOC(=O)CC23C[C@@H]4C[C@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C27H34NO3S/c1-19-24(32-18-28(19)16-23(29)22-6-4-3-5-7-22)8-9-31-25(30)15-27-13-20-10-21(14-27)12-26(2,11-20)17-27/h3-7,18,20-21H,8-17H2,1-2H3/q+1/t20-,21-,26?,27?/m1/s1
InChIKeyFHMGAVYHQNYIIQ-CUFNRJLSSA-N
XLogP5.31
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate?
The IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate (CID 98121118) is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate.
What is the SMILES notation for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate?
The canonical SMILES for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate is Cc1c(CCOC(=O)CC23C[C@@H]4C[C@H](CC(C)(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-[(5R,7R)-3-methyl-1-adamantyl]acetate?
The InChIKey is FHMGAVYHQNYIIQ-CUFNRJLSSA-N. The full InChI is InChI=1S/C27H34NO3S/c1-19-24(32-18-28(19)16-23(29)22-6-4-3-5-7-22)8-9-31-25(30)15-27-13-20-10-21(14-27)12-26(2,11-20)17-27/h3-7,18,20-21H,8-17H2,1-2H3/q+1/t20-,21-,26?,27?/m1/s1.
What are the key properties of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate?
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate has a molecular weight of 452.64 g/mol, XLogP of 5.31, 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-[(5R,7R)-3-methyl-1-adamantyl]acetate is sourced from PubChem (CID 98121118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).