About 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide
2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide (PubChem CID 2884325) has the molecular formula C25H29Br2NO3S
and a molecular weight of 583.39 g/mol. Its IUPAC name is 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide.
Molecular Properties
| Compound Name | 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide |
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| PubChem CID | 2884325 |
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| Molecular Formula | C25H29Br2NO3S |
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| Molecular Weight | 583.39 g/mol |
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| Exact Mass | 581.02 |
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| IUPAC Name | 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide |
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| SMILES | Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-] |
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| InChI | InChI=1S/C25H29BrNO3S.BrH/c1-15-23(31-14-27(15)13-22(28)18-2-4-21(26)5-3-18)6-7-30-25(29)24-19-9-16-8-17(11-19)12-20(24)10-16;/h2-5,14,16-17,19-20,24H,6-13H2,1H3;1H/q+1;/p-1 |
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| InChIKey | KENRPXHYFNCIEL-UHFFFAOYSA-M |
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| XLogP | 2.15 |
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| TPSA | 47.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 583.39 |
| LogP ≤ 5 | 2.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide?
The IUPAC name of 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide (CID 2884325) is 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide.
What is the SMILES notation for 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide?
The canonical SMILES for 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide is Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-].
What is the InChIKey of 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide?
The InChIKey is KENRPXHYFNCIEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29BrNO3S.BrH/c1-15-23(31-14-27(15)13-22(28)18-2-4-21(26)5-3-18)6-7-30-25(29)24-19-9-16-8-17(11-19)12-20(24)10-16;/h2-5,14,16-17,19-20,24H,6-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide?
2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide has a molecular weight of 583.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide is sourced from PubChem (CID 2884325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).