ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate

C7H13N2O2S+ — CID 15666140

IUPACethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[N+]1=C(N)SCC1
InChIInChI=1S/C7H12N2O2S/c1-2-11-6(10)5-9-3-4-12-7(9)8/h8H,2-5H2,1H3/p+1
InChIKeyVBCPDWJQHWYVLN-UHFFFAOYSA-O
MW189.26 g/mol
LogP-0.38
Rot. Bonds3

About ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate

ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 15666140) has the molecular formula C7H13N2O2S+ and a molecular weight of 189.26 g/mol. Its IUPAC name is ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
PubChem CID15666140
Molecular FormulaC7H13N2O2S+
Molecular Weight189.26 g/mol
Exact Mass189.07
IUPAC Nameethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[N+]1=C(N)SCC1
InChIInChI=1S/C7H12N2O2S/c1-2-11-6(10)5-9-3-4-12-7(9)8/h8H,2-5H2,1H3/p+1
InChIKeyVBCPDWJQHWYVLN-UHFFFAOYSA-O
XLogP-0.38
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-0.38
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate (CID 15666140) is ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate is CCOC(=O)C[N+]1=C(N)SCC1.
What is the InChIKey of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is VBCPDWJQHWYVLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O2S/c1-2-11-6(10)5-9-3-4-12-7(9)8/h8H,2-5H2,1H3/p+1.
What are the key properties of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 189.26 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 15666140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).