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

C9H13N3O5S2 — CID 119244739

IUPAC2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CC(=O)NCc1nc(C(=O)O)cs1)S(C)(=O)=O
InChIInChI=1S/C9H13N3O5S2/c1-12(19(2,16)17)4-7(13)10-3-8-11-6(5-18-8)9(14)15/h5H,3-4H2,1-2H3,(H,10,13)(H,14,15)
InChIKeySKHBFNHWGCDOKY-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.65
Rot. Bonds6

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

2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119244739) has the molecular formula C9H13N3O5S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119244739
Molecular FormulaC9H13N3O5S2
Molecular Weight307.35 g/mol
Exact Mass307.03
IUPAC Name2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CC(=O)NCc1nc(C(=O)O)cs1)S(C)(=O)=O
InChIInChI=1S/C9H13N3O5S2/c1-12(19(2,16)17)4-7(13)10-3-8-11-6(5-18-8)9(14)15/h5H,3-4H2,1-2H3,(H,10,13)(H,14,15)
InChIKeySKHBFNHWGCDOKY-UHFFFAOYSA-N
XLogP-0.65
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
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-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115909985
2-[[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244939
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119244739) is 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CN(CC(=O)NCc1nc(C(=O)O)cs1)S(C)(=O)=O.
What is the InChIKey of 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SKHBFNHWGCDOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S2/c1-12(19(2,16)17)4-7(13)10-3-8-11-6(5-18-8)9(14)15/h5H,3-4H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of -0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119244739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).