2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide

C7H11N2OS+ — CID 18763791

IUPAC2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide
SMILESCc1sc[n+](CC(N)=O)c1C
InChIInChI=1S/C7H10N2OS/c1-5-6(2)11-4-9(5)3-7(8)10/h4H,3H2,1-2H3,(H-,8,10)/p+1
InChIKeyVTYPUAQJVKNOHM-UHFFFAOYSA-O
MW171.25 g/mol
LogP0.14
Rot. Bonds2

About 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide

2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide (PubChem CID 18763791) has the molecular formula C7H11N2OS+ and a molecular weight of 171.25 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide
PubChem CID18763791
Molecular FormulaC7H11N2OS+
Molecular Weight171.25 g/mol
Exact Mass171.06
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide
SMILESCc1sc[n+](CC(N)=O)c1C
InChIInChI=1S/C7H10N2OS/c1-5-6(2)11-4-9(5)3-7(8)10/h4H,3H2,1-2H3,(H-,8,10)/p+1
InChIKeyVTYPUAQJVKNOHM-UHFFFAOYSA-O
XLogP0.14
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 50.14
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-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide (CID 18763791) is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide is Cc1sc[n+](CC(N)=O)c1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide?
The InChIKey is VTYPUAQJVKNOHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2OS/c1-5-6(2)11-4-9(5)3-7(8)10/h4H,3H2,1-2H3,(H-,8,10)/p+1.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide?
2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide has a molecular weight of 171.25 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)acetamide is sourced from PubChem (CID 18763791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).