ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate

C9H14NO2S+ — CID 3321779

IUPACethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[n+]1c(C)csc1C
InChIInChI=1S/C9H14NO2S/c1-4-12-9(11)5-10-7(2)6-13-8(10)3/h6H,4-5H2,1-3H3/q+1
InChIKeyHRHXGPSKKYHVRB-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.22
Rot. Bonds3

About ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate

ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 3321779) has the molecular formula C9H14NO2S+ and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate
PubChem CID3321779
Molecular FormulaC9H14NO2S+
Molecular Weight200.28 g/mol
Exact Mass200.07
IUPAC Nameethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[n+]1c(C)csc1C
InChIInChI=1S/C9H14NO2S/c1-4-12-9(11)5-10-7(2)6-13-8(10)3/h6H,4-5H2,1-3H3/q+1
InChIKeyHRHXGPSKKYHVRB-UHFFFAOYSA-N
XLogP1.22
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.22
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 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate (CID 3321779) is ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate is CCOC(=O)C[n+]1c(C)csc1C.
What is the InChIKey of ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is HRHXGPSKKYHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO2S/c1-4-12-9(11)5-10-7(2)6-13-8(10)3/h6H,4-5H2,1-3H3/q+1.
What are the key properties of ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate?
ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 200.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 3321779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).