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

C7H13BrN2O2S — CID 15666139

IUPACethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[N+]1=C(N)SCC1.[Br-]
InChIInChI=1S/C7H12N2O2S.BrH/c1-2-11-6(10)5-9-3-4-12-7(9)8;/h8H,2-5H2,1H3;1H
InChIKeyDLADVGQHSLPNKR-UHFFFAOYSA-N
MW269.16 g/mol
LogP-3.37
Rot. Bonds3

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

ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 15666139) has the molecular formula C7H13BrN2O2S and a molecular weight of 269.16 g/mol. Its IUPAC name is ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID15666139
Molecular FormulaC7H13BrN2O2S
Molecular Weight269.16 g/mol
Exact Mass267.99
IUPAC Nameethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[N+]1=C(N)SCC1.[Br-]
InChIInChI=1S/C7H12N2O2S.BrH/c1-2-11-6(10)5-9-3-4-12-7(9)8;/h8H,2-5H2,1H3;1H
InChIKeyDLADVGQHSLPNKR-UHFFFAOYSA-N
XLogP-3.37
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 5-3.37
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 bromide?
The IUPAC name of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide (CID 15666139) is ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide is CCOC(=O)C[N+]1=C(N)SCC1.[Br-].
What is the InChIKey of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is DLADVGQHSLPNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S.BrH/c1-2-11-6(10)5-9-3-4-12-7(9)8;/h8H,2-5H2,1H3;1H.
What are the key properties of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 269.16 g/mol, XLogP of -3.37, 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 bromide is sourced from PubChem (CID 15666139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).