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

C9H14NO3S+ — CID 21021978

IUPACethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate
SMILESCCOC(=O)C[n+]1ccsc1C(C)O
InChIInChI=1S/C9H14NO3S/c1-3-13-8(12)6-10-4-5-14-9(10)7(2)11/h4-5,7,11H,3,6H2,1-2H3/q+1
InChIKeyGUUJXGKMLSYWTL-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.65
Rot. Bonds4

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

ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate (PubChem CID 21021978) has the molecular formula C9H14NO3S+ and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate
PubChem CID21021978
Molecular FormulaC9H14NO3S+
Molecular Weight216.28 g/mol
Exact Mass216.07
IUPAC Nameethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate
SMILESCCOC(=O)C[n+]1ccsc1C(C)O
InChIInChI=1S/C9H14NO3S/c1-3-13-8(12)6-10-4-5-14-9(10)7(2)11/h4-5,7,11H,3,6H2,1-2H3/q+1
InChIKeyGUUJXGKMLSYWTL-UHFFFAOYSA-N
XLogP0.65
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate
CID 59682242
ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate
CID 4560212
ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
CID 15105600
ethyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 10727325
ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate
CID 12687184
2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide
CID 87959245
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838
ethyl 4-hydroxy-3-sulfanylidenepentanoate
CID 57254459
ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate
CID 141464224
CID 134899650
CID 134899650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate (CID 21021978) is ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate is CCOC(=O)C[n+]1ccsc1C(C)O.
What is the InChIKey of ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate?
The InChIKey is GUUJXGKMLSYWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO3S/c1-3-13-8(12)6-10-4-5-14-9(10)7(2)11/h4-5,7,11H,3,6H2,1-2H3/q+1.
What are the key properties of ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate?
ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate has a molecular weight of 216.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate is sourced from PubChem (CID 21021978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).