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

C7H11BrN2O2S — CID 15685236

IUPACethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[n+]1ccsc1N.[Br-]
InChIInChI=1S/C7H10N2O2S.BrH/c1-2-11-6(10)5-9-3-4-12-7(9)8;/h3-4,8H,2,5H2,1H3;1H
InChIKeyOWOSGKBBSQLRBP-UHFFFAOYSA-N
MW267.15 g/mol
LogP-2.82
Rot. Bonds3

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

ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 15685236) has the molecular formula C7H11BrN2O2S and a molecular weight of 267.15 g/mol. Its IUPAC name is ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID15685236
Molecular FormulaC7H11BrN2O2S
Molecular Weight267.15 g/mol
Exact Mass265.97
IUPAC Nameethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[n+]1ccsc1N.[Br-]
InChIInChI=1S/C7H10N2O2S.BrH/c1-2-11-6(10)5-9-3-4-12-7(9)8;/h3-4,8H,2,5H2,1H3;1H
InChIKeyOWOSGKBBSQLRBP-UHFFFAOYSA-N
XLogP-2.82
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 5-2.82
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-oxo-2-(1,3-thiazol-2-ylamino)acetate
CID 1714008
2-(2-Amino-1,3-thiazol-3-ium-3-yl)acetate
CID 2249315
Methyl [4-(1,3-thiazol-2-yl)piperazin-1-yl]acetate
CID 28880817
Aminothiazole acetate
CID 87186563
(2-Amino-1,3-thiazol-3-ium-3-yl)acetate
CID 559541
Methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 12905787
Methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate
CID 12905788
Methyl 2-(1,3-thiazol-2-ylamino)propanoate
CID 14585564
Ethyl thiazol-2-ylglycinate
CID 14947017
Ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate
CID 15685237
Methyl 2-(1,3-thiazol-3-ium-3-yl)acetate
CID 18432213
3-(2-Methoxy-2-oxoethyl)thiazolium bromide
CID 22220633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide (CID 15685236) is ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide is CCOC(=O)C[n+]1ccsc1N.[Br-].
What is the InChIKey of ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is OWOSGKBBSQLRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S.BrH/c1-2-11-6(10)5-9-3-4-12-7(9)8;/h3-4,8H,2,5H2,1H3;1H.
What are the key properties of ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide?
ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 267.15 g/mol, XLogP of -2.82, 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-1,3-thiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 15685236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).