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

C9H12N2O5S2 — CID 66381246

IUPAC2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N2O5S2/c1-18(15,16)3-2-7(12)10-4-8-11-6(5-17-8)9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14)
InChIKeyWCXQKMSOVVXKSM-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.11
Rot. Bonds6

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

2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381246) has the molecular formula C9H12N2O5S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381246
Molecular FormulaC9H12N2O5S2
Molecular Weight292.34 g/mol
Exact Mass292.02
IUPAC Name2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N2O5S2/c1-18(15,16)3-2-7(12)10-4-8-11-6(5-17-8)9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14)
InChIKeyWCXQKMSOVVXKSM-UHFFFAOYSA-N
XLogP-0.11
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244739
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-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711
2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527040
2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245291
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66381246) is 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)CCC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WCXQKMSOVVXKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S2/c1-18(15,16)3-2-7(12)10-4-8-11-6(5-17-8)9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).