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

C6H9BrN2O2S — CID 12905787

IUPACmethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCOC(=O)C[n+]1ccsc1N.[Br-]
InChIInChI=1S/C6H8N2O2S.BrH/c1-10-5(9)4-8-2-3-11-6(8)7;/h2-3,7H,4H2,1H3;1H
InChIKeyJCWDWGMLWXAQSR-UHFFFAOYSA-N
MW253.12 g/mol
LogP-3.21
Rot. Bonds2

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

methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 12905787) has the molecular formula C6H9BrN2O2S and a molecular weight of 253.12 g/mol. Its IUPAC name is methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Namemethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID12905787
Molecular FormulaC6H9BrN2O2S
Molecular Weight253.12 g/mol
Exact Mass251.96
IUPAC Namemethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCOC(=O)C[n+]1ccsc1N.[Br-]
InChIInChI=1S/C6H8N2O2S.BrH/c1-10-5(9)4-8-2-3-11-6(8)7;/h2-3,7H,4H2,1H3;1H
InChIKeyJCWDWGMLWXAQSR-UHFFFAOYSA-N
XLogP-3.21
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 5-3.21
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 methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide (CID 12905787) is methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide is COC(=O)C[n+]1ccsc1N.[Br-].
What is the InChIKey of methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is JCWDWGMLWXAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S.BrH/c1-10-5(9)4-8-2-3-11-6(8)7;/h2-3,7H,4H2,1H3;1H.
What are the key properties of methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide?
methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 253.12 g/mol, XLogP of -3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 12905787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).