ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate

C7H10NO2S+ — CID 57437190

IUPACethyl 2-(1,3-thiazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[n+]1ccsc1
InChIInChI=1S/C7H10NO2S/c1-2-10-7(9)5-8-3-4-11-6-8/h3-4,6H,2,5H2,1H3/q+1
InChIKeyONMLPSDJBQMMTB-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.60
Rot. Bonds3

About ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate

ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 57437190) has the molecular formula C7H10NO2S+ and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-thiazol-3-ium-3-yl)acetate
PubChem CID57437190
Molecular FormulaC7H10NO2S+
Molecular Weight172.23 g/mol
Exact Mass172.04
IUPAC Nameethyl 2-(1,3-thiazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[n+]1ccsc1
InChIInChI=1S/C7H10NO2S/c1-2-10-7(9)5-8-3-4-11-6-8/h3-4,6H,2,5H2,1H3/q+1
InChIKeyONMLPSDJBQMMTB-UHFFFAOYSA-N
XLogP0.60
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl thiazole-2-carboxylate
CID 7567660
Ethyl 1,3-thiazole-2-carboxylate
CID 13032471
Ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 15685236
2-Thiazolol, 2-acetate
CID 53740678
1,3-Thiazol-2-ylmethyl formate
CID 53835685
Acetoxyethylthiazole
CID 69634602
4-Fluoropentyl 1,3-thiazole-2-carboxylate
CID 138725559
[(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate
CID 138725766
Difluoromethyl 1,3-thiazole-2-carboxylate
CID 140173326
(2,2,2-Trifluoroacetyl) 1,3-thiazole-2-carboxylate
CID 140274053
1-(2-Thiazolyl)ethyl acetate
CID 13678542
1,3-Thiazol-2-ylmethyl acetate
CID 15111491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate (CID 57437190) is ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate is CCOC(=O)C[n+]1ccsc1.
What is the InChIKey of ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is ONMLPSDJBQMMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO2S/c1-2-10-7(9)5-8-3-4-11-6-8/h3-4,6H,2,5H2,1H3/q+1.
What are the key properties of ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate?
ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 172.23 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 57437190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).