2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C21H26NO2S+ — CID 7330124

IUPAC2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(CCOC(=O)[C@H]2C[C@H]3CC[C@H]2C3)sc[n+]1Cc1ccccc1
InChIInChI=1S/C21H26NO2S/c1-15-20(25-14-22(15)13-16-5-3-2-4-6-16)9-10-24-21(23)19-12-17-7-8-18(19)11-17/h2-6,14,17-19H,7-13H2,1H3/q+1/t17-,18-,19-/m0/s1
InChIKeyNCCVDLWEVVEGSE-FHWLQOOXSA-N
MW356.51 g/mol
LogP3.91
Rot. Bonds6

About 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 7330124) has the molecular formula C21H26NO2S+ and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID7330124
Molecular FormulaC21H26NO2S+
Molecular Weight356.51 g/mol
Exact Mass356.17
IUPAC Name2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(CCOC(=O)[C@H]2C[C@H]3CC[C@H]2C3)sc[n+]1Cc1ccccc1
InChIInChI=1S/C21H26NO2S/c1-15-20(25-14-22(15)13-16-5-3-2-4-6-16)9-10-24-21(23)19-12-17-7-8-18(19)11-17/h2-6,14,17-19H,7-13H2,1H3/q+1/t17-,18-,19-/m0/s1
InChIKeyNCCVDLWEVVEGSE-FHWLQOOXSA-N
XLogP3.91
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride
CID 154792028
2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98768095
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 55449824
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate
CID 98121118
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate
CID 1109359
bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
CID 10032494
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98706899
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
CID 87656005
N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 63390711

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 7330124) is 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is Cc1c(CCOC(=O)[C@H]2C[C@H]3CC[C@H]2C3)sc[n+]1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NCCVDLWEVVEGSE-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H26NO2S/c1-15-20(25-14-22(15)13-16-5-3-2-4-6-16)9-10-24-21(23)19-12-17-7-8-18(19)11-17/h2-6,14,17-19H,7-13H2,1H3/q+1/t17-,18-,19-/m0/s1.
What are the key properties of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 7330124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).