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

C11H17N3O4S — CID 63628503

IUPAC2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOCCNC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H17N3O4S/c1-3-18-5-4-12-11(17)13-6-8-14-7(2)9(19-8)10(15)16/h3-6H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyRQDLBSPBWWTVCY-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.99
Rot. Bonds7

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

2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63628503) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63628503
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOCCNC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H17N3O4S/c1-3-18-5-4-12-11(17)13-6-8-14-7(2)9(19-8)10(15)16/h3-6H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyRQDLBSPBWWTVCY-UHFFFAOYSA-N
XLogP0.99
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248602
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63629709
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114943629
2-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628853
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 83142565
4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 106402786
2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114418644
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
4-methyl-2-[[[methyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628327
2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 113232815

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63628503) is 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCOCCNC(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RQDLBSPBWWTVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-18-5-4-12-11(17)13-6-8-14-7(2)9(19-8)10(15)16/h3-6H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).