2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C9H11N3O4S — CID 66380091

IUPAC2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)NCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H11N3O4S/c1-5(13)10-2-7(14)11-3-8-12-6(4-17-8)9(15)16/h4H,2-3H2,1H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeySLXDYSVMAZXEHB-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.41
Rot. Bonds5

About 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380091) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380091
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)NCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H11N3O4S/c1-5(13)10-2-7(14)11-3-8-12-6(4-17-8)9(15)16/h4H,2-3H2,1H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeySLXDYSVMAZXEHB-UHFFFAOYSA-N
XLogP-0.41
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115909985
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244739
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380091) is 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(=O)NCC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SLXDYSVMAZXEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-5(13)10-2-7(14)11-3-8-12-6(4-17-8)9(15)16/h4H,2-3H2,1H3,(H,10,13)(H,11,14)(H,15,16).
What are the key properties of 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).