ethyl 1,3-thiazol-3-ium-3-carboxylate

C6H8NO2S+ — CID 13331871

IUPACethyl 1,3-thiazol-3-ium-3-carboxylate
SMILESCCOC(=O)[n+]1ccsc1
InChIInChI=1S/C6H8NO2S/c1-2-9-6(8)7-3-4-10-5-7/h3-5H,2H2,1H3/q+1
InChIKeyTZABETOMQJXEQY-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.04
Rot. Bonds1

About ethyl 1,3-thiazol-3-ium-3-carboxylate

ethyl 1,3-thiazol-3-ium-3-carboxylate (PubChem CID 13331871) has the molecular formula C6H8NO2S+ and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 1,3-thiazol-3-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-thiazol-3-ium-3-carboxylate
PubChem CID13331871
Molecular FormulaC6H8NO2S+
Molecular Weight158.20 g/mol
Exact Mass158.03
IUPAC Nameethyl 1,3-thiazol-3-ium-3-carboxylate
SMILESCCOC(=O)[n+]1ccsc1
InChIInChI=1S/C6H8NO2S/c1-2-9-6(8)7-3-4-10-5-7/h3-5H,2H2,1H3/q+1
InChIKeyTZABETOMQJXEQY-UHFFFAOYSA-N
XLogP1.04
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide
CID 57437189
diethyl imidazol-1-ium-1,3-dicarboxylate chloride
CID 10377353
ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate
CID 71335436
acetylene;diethyl carbonate
CID 87073597
4-O-ethyl 1-O-methyl butanedioate
CID 522068
CID 88852626
CID 88852626
bis(3-ethoxy-3-oxopropyl)tin
CID 88668287
ethyl carbamate
CID 21202847
ethyl carbamate
CID 161409576
ethyl carbamate
CID 158786750
CID 175796855
CID 175796855
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-thiazol-3-ium-3-carboxylate?
The IUPAC name of ethyl 1,3-thiazol-3-ium-3-carboxylate (CID 13331871) is ethyl 1,3-thiazol-3-ium-3-carboxylate.
What is the SMILES notation for ethyl 1,3-thiazol-3-ium-3-carboxylate?
The canonical SMILES for ethyl 1,3-thiazol-3-ium-3-carboxylate is CCOC(=O)[n+]1ccsc1.
What is the InChIKey of ethyl 1,3-thiazol-3-ium-3-carboxylate?
The InChIKey is TZABETOMQJXEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO2S/c1-2-9-6(8)7-3-4-10-5-7/h3-5H,2H2,1H3/q+1.
What are the key properties of ethyl 1,3-thiazol-3-ium-3-carboxylate?
ethyl 1,3-thiazol-3-ium-3-carboxylate has a molecular weight of 158.20 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-thiazol-3-ium-3-carboxylate is sourced from PubChem (CID 13331871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).