2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C11H16N2O4S — CID 55248602

IUPAC2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOCCC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H16N2O4S/c1-3-17-5-4-8(14)12-6-9-13-7(2)10(18-9)11(15)16/h3-6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyWOMGQUPFKCANCL-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.19
Rot. Bonds7

About 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 55248602) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID55248602
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOCCC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H16N2O4S/c1-3-17-5-4-8(14)12-6-9-13-7(2)10(18-9)11(15)16/h3-6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyWOMGQUPFKCANCL-UHFFFAOYSA-N
XLogP1.19
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 55248602) is 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCOCCC(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WOMGQUPFKCANCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-17-5-4-8(14)12-6-9-13-7(2)10(18-9)11(15)16/h3-6H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 55248602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).