5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C11H14N4O4S2 — CID 79397916

IUPAC5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)S(=O)(=O)c2cn(C)c(C)n2)c1C(=O)O
InChIInChI=1S/C11H14N4O4S2/c1-6-9(11(16)17)10(20-13-6)15(4)21(18,19)8-5-14(3)7(2)12-8/h5H,1-4H3,(H,16,17)
InChIKeyOFQTXMSVZLYERA-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.02
Rot. Bonds4

About 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397916) has the molecular formula C11H14N4O4S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397916
Molecular FormulaC11H14N4O4S2
Molecular Weight330.39 g/mol
Exact Mass330.05
IUPAC Name5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)S(=O)(=O)c2cn(C)c(C)n2)c1C(=O)O
InChIInChI=1S/C11H14N4O4S2/c1-6-9(11(16)17)10(20-13-6)15(4)21(18,19)8-5-14(3)7(2)12-8/h5H,1-4H3,(H,16,17)
InChIKeyOFQTXMSVZLYERA-UHFFFAOYSA-N
XLogP1.02
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79398082
5-[dimethylsulfamoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402264
3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402110
2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62818002
2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid
CID 63646589
5-[tert-butylsulfamoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 114806621
3-methyl-5-[methyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79398076
5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 115290935
3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402092
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 102810255
methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate
CID 55030482
N-(4-cyanophenyl)-N,1,2-trimethylimidazole-4-sulfonamide
CID 62981552

Frequently Asked Questions

What is the IUPAC name of 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397916) is 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)S(=O)(=O)c2cn(C)c(C)n2)c1C(=O)O.
What is the InChIKey of 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is OFQTXMSVZLYERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S2/c1-6-9(11(16)17)10(20-13-6)15(4)21(18,19)8-5-14(3)7(2)12-8/h5H,1-4H3,(H,16,17).
What are the key properties of 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).