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

C8H12N2O6S3 — CID 82840243

IUPAC2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NS(=O)(=O)CS(C)(=O)=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C8H12N2O6S3/c1-5(7-9-6(3-17-7)8(11)12)10-19(15,16)4-18(2,13)14/h3,5,10H,4H2,1-2H3,(H,11,12)
InChIKeyNKDRLFZBFNDBSL-UHFFFAOYSA-N
MW328.39 g/mol
LogP-0.18
Rot. Bonds6

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

2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82840243) has the molecular formula C8H12N2O6S3 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82840243
Molecular FormulaC8H12N2O6S3
Molecular Weight328.39 g/mol
Exact Mass327.99
IUPAC Name2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NS(=O)(=O)CS(C)(=O)=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C8H12N2O6S3/c1-5(7-9-6(3-17-7)8(11)12)10-19(15,16)4-18(2,13)14/h3,5,10H,4H2,1-2H3,(H,11,12)
InChIKeyNKDRLFZBFNDBSL-UHFFFAOYSA-N
XLogP-0.18
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 82840243) is 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(NS(=O)(=O)CS(C)(=O)=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NKDRLFZBFNDBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O6S3/c1-5(7-9-6(3-17-7)8(11)12)10-19(15,16)4-18(2,13)14/h3,5,10H,4H2,1-2H3,(H,11,12).
What are the key properties of 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82840243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).