2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate

C10H15N2O3S+ — CID 22734946

IUPAC2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate
SMILESCC(=O)N[n+]1csc(CCOC(C)=O)c1C
InChIInChI=1S/C10H14N2O3S/c1-7-10(4-5-15-9(3)14)16-6-12(7)11-8(2)13/h6H,4-5H2,1-3H3/p+1
InChIKeyOQPMCXUKUCQRIL-UHFFFAOYSA-O
MW243.31 g/mol
LogP0.54
Rot. Bonds4

About 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate

2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate (PubChem CID 22734946) has the molecular formula C10H15N2O3S+ and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate
PubChem CID22734946
Molecular FormulaC10H15N2O3S+
Molecular Weight243.31 g/mol
Exact Mass243.08
IUPAC Name2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate
SMILESCC(=O)N[n+]1csc(CCOC(C)=O)c1C
InChIInChI=1S/C10H14N2O3S/c1-7-10(4-5-15-9(3)14)16-6-12(7)11-8(2)13/h6H,4-5H2,1-3H3/p+1
InChIKeyOQPMCXUKUCQRIL-UHFFFAOYSA-O
XLogP0.54
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.54
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 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate?
The IUPAC name of 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate (CID 22734946) is 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate.
What is the SMILES notation for 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate?
The canonical SMILES for 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate is CC(=O)N[n+]1csc(CCOC(C)=O)c1C.
What is the InChIKey of 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate?
The InChIKey is OQPMCXUKUCQRIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N2O3S/c1-7-10(4-5-15-9(3)14)16-6-12(7)11-8(2)13/h6H,4-5H2,1-3H3/p+1.
What are the key properties of 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate?
2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate has a molecular weight of 243.31 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate is sourced from PubChem (CID 22734946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).