5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid

C12H16N2O4S — CID 114106956

IUPAC5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCC2CCOC2C)nc1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-6(15)10-9(11(16)17)14-12(19-10)13-5-8-3-4-18-7(8)2/h7-8H,3-5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyOBIREJVPKJVGBH-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.88
Rot. Bonds5

About 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 114106956) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID114106956
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCC2CCOC2C)nc1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-6(15)10-9(11(16)17)14-12(19-10)13-5-8-3-4-18-7(8)2/h7-8H,3-5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyOBIREJVPKJVGBH-UHFFFAOYSA-N
XLogP1.88
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 114106956) is 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCC2CCOC2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OBIREJVPKJVGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-6(15)10-9(11(16)17)14-12(19-10)13-5-8-3-4-18-7(8)2/h7-8H,3-5H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114106956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).