2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide

C8H13N2O2S+ — CID 87959245

IUPAC2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide
SMILESCc1c(C(C)O)sc[n+]1CC(N)=O
InChIInChI=1S/C8H12N2O2S/c1-5-8(6(2)11)13-4-10(5)3-7(9)12/h4,6,11H,3H2,1-2H3,(H-,9,12)/p+1
InChIKeyZITCONUUEIGAGP-UHFFFAOYSA-O
MW201.27 g/mol
LogP-0.12
Rot. Bonds3

About 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide

2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide (PubChem CID 87959245) has the molecular formula C8H13N2O2S+ and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide
PubChem CID87959245
Molecular FormulaC8H13N2O2S+
Molecular Weight201.27 g/mol
Exact Mass201.07
IUPAC Name2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide
SMILESCc1c(C(C)O)sc[n+]1CC(N)=O
InChIInChI=1S/C8H12N2O2S/c1-5-8(6(2)11)13-4-10(5)3-7(9)12/h4,6,11H,3H2,1-2H3,(H-,9,12)/p+1
InChIKeyZITCONUUEIGAGP-UHFFFAOYSA-O
XLogP-0.12
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide?
The IUPAC name of 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide (CID 87959245) is 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide.
What is the SMILES notation for 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide?
The canonical SMILES for 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide is Cc1c(C(C)O)sc[n+]1CC(N)=O.
What is the InChIKey of 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide?
The InChIKey is ZITCONUUEIGAGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O2S/c1-5-8(6(2)11)13-4-10(5)3-7(9)12/h4,6,11H,3H2,1-2H3,(H-,9,12)/p+1.
What are the key properties of 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide?
2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide has a molecular weight of 201.27 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide is sourced from PubChem (CID 87959245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).