3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid

C11H16N2O5S2 — CID 79402092

IUPAC3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(C)(C)S(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C11H16N2O5S2/c1-6-7(9(14)15)8(19-12-6)13(4)10(16)11(2,3)20(5,17)18/h1-5H3,(H,14,15)
InChIKeyCEWGDHHHILKJCP-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.94
Rot. Bonds4

About 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402092) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402092
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(C)(C)S(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C11H16N2O5S2/c1-6-7(9(14)15)8(19-12-6)13(4)10(16)11(2,3)20(5,17)18/h1-5H3,(H,14,15)
InChIKeyCEWGDHHHILKJCP-UHFFFAOYSA-N
XLogP0.94
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402110
5-[Difluoromethylsulfonyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402115
3-Methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402548
3-methyl-5-(2,2,2-trifluoro-N-methylacetamido)-1,2-thiazole-4-carboxylic acid
CID 79402948
3-Methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79403032
3-Methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 83048289
5-[(2,2-Difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 103513380
3-Methyl-5-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 108093437
3-Methyl-5-[methyl(2,2,3,3-tetrafluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 114032519
5-(N-cyclopropyl-2,2,2-trifluoroacetamido)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 165940939
5-[3-(Dimethylamino)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 12335934
3-Methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60868639

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79402092) is 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C(C)(C)S(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is CEWGDHHHILKJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-6-7(9(14)15)8(19-12-6)13(4)10(16)11(2,3)20(5,17)18/h1-5H3,(H,14,15).
What are the key properties of 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).