2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate

C13H14NO2S+ — CID 4592290

IUPAC2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate
SMILESCc1[nH+]csc1CCOC(=O)c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-10-12(17-9-14-10)7-8-16-13(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/p+1
InChIKeyBKACXQOKRCZKAW-UHFFFAOYSA-O
MW248.33 g/mol
LogP2.27
Rot. Bonds4

About 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate

2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate (PubChem CID 4592290) has the molecular formula C13H14NO2S+ and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate
PubChem CID4592290
Molecular FormulaC13H14NO2S+
Molecular Weight248.33 g/mol
Exact Mass248.07
IUPAC Name2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate
SMILESCc1[nH+]csc1CCOC(=O)c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-10-12(17-9-14-10)7-8-16-13(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/p+1
InChIKeyBKACXQOKRCZKAW-UHFFFAOYSA-O
XLogP2.27
TPSA40.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate (CID 4592290) is 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate is Cc1[nH+]csc1CCOC(=O)c1ccccc1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate?
The InChIKey is BKACXQOKRCZKAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13NO2S/c1-10-12(17-9-14-10)7-8-16-13(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/p+1.
What are the key properties of 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate?
2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate is sourced from PubChem (CID 4592290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).