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

C27H34BrNO3S — CID 2884056

IUPAC2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide
SMILESCc1c(CCOC(=O)CC23CC4CC(CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C27H34NO3S.BrH/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;1H/q+1;/p-1
InChIKeyHDKNTOJNPGMQJQ-UHFFFAOYSA-M
MW532.54 g/mol
LogP2.31
Rot. Bonds8

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

2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide (PubChem CID 2884056) has the molecular formula C27H34BrNO3S and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide.

Molecular Properties

Compound Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide
PubChem CID2884056
Molecular FormulaC27H34BrNO3S
Molecular Weight532.54 g/mol
Exact Mass531.14
IUPAC Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide
SMILESCc1c(CCOC(=O)CC23CC4CC(CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C27H34NO3S.BrH/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;1H/q+1;/p-1
InChIKeyHDKNTOJNPGMQJQ-UHFFFAOYSA-M
XLogP2.31
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 52.31
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-(3-methyl-1-adamantyl)acetate bromide?
The IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide (CID 2884056) is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide.
What is the SMILES notation for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide?
The canonical SMILES for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide is Cc1c(CCOC(=O)CC23CC4CC(CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide?
The InChIKey is HDKNTOJNPGMQJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34NO3S.BrH/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;1H/q+1;/p-1.
What are the key properties of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide?
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(3-methyl-1-adamantyl)acetate bromide has a molecular weight of 532.54 g/mol, XLogP of 2.31, 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-(3-methyl-1-adamantyl)acetate bromide is sourced from PubChem (CID 2884056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).