2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid

C12H12N2O6S3 — CID 87546649

IUPAC2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C12H12N2O6S3/c1-22(17,18)9-2-4-10(5-3-9)23(19,20)14-12-13-8(7-21-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAYEYEXJSFGXSLC-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.97
Rot. Bonds6

About 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87546649) has the molecular formula C12H12N2O6S3 and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87546649
Molecular FormulaC12H12N2O6S3
Molecular Weight376.44 g/mol
Exact Mass375.99
IUPAC Name2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C12H12N2O6S3/c1-22(17,18)9-2-4-10(5-3-9)23(19,20)14-12-13-8(7-21-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAYEYEXJSFGXSLC-UHFFFAOYSA-N
XLogP0.97
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 20983652
2-[2-(pyridin-3-ylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 24701768
2-[2-(methylsulfamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 114805146
2-[2-[(3-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 81264697
methyl 2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 43624510
2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16777075
2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 62063668
2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid
CID 108789088
2-[2-[(4-fluoro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 43344111
4-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]butanoic acid
CID 80655396
2-[2-[(2,4-difluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 43328550
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 16802205

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid (CID 87546649) is 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid is CS(=O)(=O)c1ccc(S(=O)(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is AYEYEXJSFGXSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S3/c1-22(17,18)9-2-4-10(5-3-9)23(19,20)14-12-13-8(7-21-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 376.44 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87546649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).