ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate

C8H12NO2S+ — CID 71335436

IUPACethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate
SMILESCCOC(=O)c1sc[n+](C)c1C
InChIInChI=1S/C8H12NO2S/c1-4-11-8(10)7-6(2)9(3)5-12-7/h5H,4H2,1-3H3/q+1
InChIKeyDYQFPMXSTMUULI-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.06
Rot. Bonds2

About ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate

ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate (PubChem CID 71335436) has the molecular formula C8H12NO2S+ and a molecular weight of 186.26 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate
PubChem CID71335436
Molecular FormulaC8H12NO2S+
Molecular Weight186.26 g/mol
Exact Mass186.06
IUPAC Nameethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate
SMILESCCOC(=O)c1sc[n+](C)c1C
InChIInChI=1S/C8H12NO2S/c1-4-11-8(10)7-6(2)9(3)5-12-7/h5H,4H2,1-3H3/q+1
InChIKeyDYQFPMXSTMUULI-UHFFFAOYSA-N
XLogP1.06
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate (CID 71335436) is ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate is CCOC(=O)c1sc[n+](C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate?
The InChIKey is DYQFPMXSTMUULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO2S/c1-4-11-8(10)7-6(2)9(3)5-12-7/h5H,4H2,1-3H3/q+1.
What are the key properties of ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate?
ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate has a molecular weight of 186.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate is sourced from PubChem (CID 71335436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).