2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C8H12N2O6S3 — CID 82840390

IUPAC2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)CS(=O)(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C8H12N2O6S3/c1-18(13,14)5-19(15,16)9-3-2-7-10-6(4-17-7)8(11)12/h4,9H,2-3,5H2,1H3,(H,11,12)
InChIKeyQHXVJXNVCNCDBS-UHFFFAOYSA-N
MW328.39 g/mol
LogP-0.69
Rot. Bonds7

About 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82840390) has the molecular formula C8H12N2O6S3 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82840390
Molecular FormulaC8H12N2O6S3
Molecular Weight328.39 g/mol
Exact Mass327.99
IUPAC Name2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)CS(=O)(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C8H12N2O6S3/c1-18(13,14)5-19(15,16)9-3-2-7-10-6(4-17-7)8(11)12/h4,9H,2-3,5H2,1H3,(H,11,12)
InChIKeyQHXVJXNVCNCDBS-UHFFFAOYSA-N
XLogP-0.69
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(propylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374878
2-[2-(propylsulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114806546
2-[2-(benzenesulfonamido)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374307
2-[2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79845199
2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82840243
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373952
2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114105269
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 62900341
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 82840390) is 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)CS(=O)(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QHXVJXNVCNCDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O6S3/c1-18(13,14)5-19(15,16)9-3-2-7-10-6(4-17-7)8(11)12/h4,9H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82840390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).