2-(1,3-thiazol-3-ium-3-yl)acetamide bromide

C5H7BrN2OS — CID 22220685

IUPAC2-(1,3-thiazol-3-ium-3-yl)acetamide bromide
SMILESNC(=O)C[n+]1ccsc1.[Br-]
InChIInChI=1S/C5H6N2OS.BrH/c6-5(8)3-7-1-2-9-4-7;/h1-2,4H,3H2,(H-,6,8);1H
InChIKeyVTQGDFUCAWBQKI-UHFFFAOYSA-N
MW223.09 g/mol
LogP-3.48
Rot. Bonds2

About 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide

2-(1,3-thiazol-3-ium-3-yl)acetamide bromide (PubChem CID 22220685) has the molecular formula C5H7BrN2OS and a molecular weight of 223.09 g/mol. Its IUPAC name is 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide.

Molecular Properties

Compound Name2-(1,3-thiazol-3-ium-3-yl)acetamide bromide
PubChem CID22220685
Molecular FormulaC5H7BrN2OS
Molecular Weight223.09 g/mol
Exact Mass221.95
IUPAC Name2-(1,3-thiazol-3-ium-3-yl)acetamide bromide
SMILESNC(=O)C[n+]1ccsc1.[Br-]
InChIInChI=1S/C5H6N2OS.BrH/c6-5(8)3-7-1-2-9-4-7;/h1-2,4H,3H2,(H-,6,8);1H
InChIKeyVTQGDFUCAWBQKI-UHFFFAOYSA-N
XLogP-3.48
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.09
LogP ≤ 5-3.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide?
The IUPAC name of 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide (CID 22220685) is 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide.
What is the SMILES notation for 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide?
The canonical SMILES for 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide is NC(=O)C[n+]1ccsc1.[Br-].
What is the InChIKey of 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide?
The InChIKey is VTQGDFUCAWBQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS.BrH/c6-5(8)3-7-1-2-9-4-7;/h1-2,4H,3H2,(H-,6,8);1H.
What are the key properties of 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide?
2-(1,3-thiazol-3-ium-3-yl)acetamide bromide has a molecular weight of 223.09 g/mol, XLogP of -3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-3-ium-3-yl)acetamide bromide is sourced from PubChem (CID 22220685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).