2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide

C25H30Br2NO3S+ — CID 25163009

IUPAC2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide
SMILESBr.Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1
InChIInChI=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;
InChIKeyKENRPXHYFNCIEL-UHFFFAOYSA-N
MW584.39 g/mol
LogP5.73
Rot. Bonds7

About 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide

2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide (PubChem CID 25163009) has the molecular formula C25H30Br2NO3S+ and a molecular weight of 584.39 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;hydrobromide.

Molecular Properties

Compound Name2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide
PubChem CID25163009
Molecular FormulaC25H30Br2NO3S+
Molecular Weight584.39 g/mol
Exact Mass582.03
IUPAC Name2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide
SMILESBr.Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1
InChIInChI=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;
InChIKeyKENRPXHYFNCIEL-UHFFFAOYSA-N
XLogP5.73
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.39
LogP ≤ 55.73
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-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide?
The IUPAC name of 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide (CID 25163009) is 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide.
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;hydrobromide?
The canonical SMILES for 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide is Br.Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1.
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;hydrobromide?
The InChIKey is KENRPXHYFNCIEL-UHFFFAOYSA-N. 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;.
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;hydrobromide?
2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate;hydrobromide has a molecular weight of 584.39 g/mol, XLogP of 5.73, 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;hydrobromide is sourced from PubChem (CID 25163009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).