7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H18N2O4S2 — CID 122072623

IUPAC7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ncsc1CCS(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H18N2O4S2/c1-8-12(20-7-14-8)4-5-21(18,19)15-9-2-3-11(15)10(6-9)13(16)17/h7,9-11H,2-6H2,1H3,(H,16,17)
InChIKeyGSRWXGZMCRJGFY-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.26
Rot. Bonds5

About 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072623) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072623
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ncsc1CCS(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H18N2O4S2/c1-8-12(20-7-14-8)4-5-21(18,19)15-9-2-3-11(15)10(6-9)13(16)17/h7,9-11H,2-6H2,1H3,(H,16,17)
InChIKeyGSRWXGZMCRJGFY-UHFFFAOYSA-N
XLogP1.26
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
CID 129347613
(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
CID 129347615
7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072656
1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 167962946
7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072261
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072267
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]cyclohexane-1-carboxylic acid
CID 114451058
7-(ethylsulfamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114806441
7-(4-bromo-2,5-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072345
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282
7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072635

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072623) is 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ncsc1CCS(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GSRWXGZMCRJGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-8-12(20-7-14-8)4-5-21(18,19)15-9-2-3-11(15)10(6-9)13(16)17/h7,9-11H,2-6H2,1H3,(H,16,17).
What are the key properties of 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).