5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid

C14H12N4O6S2 — CID 137422233

IUPAC5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCN(c1scnc1C(=O)O)S(=O)(=O)c1ccc(NC(=O)CO)c(C#N)c1
InChIInChI=1S/C14H12N4O6S2/c1-18(13-12(14(21)22)16-7-25-13)26(23,24)9-2-3-10(8(4-9)5-15)17-11(20)6-19/h2-4,7,19H,6H2,1H3,(H,17,20)(H,21,22)
InChIKeyUAHGUVRRJVTFGT-UHFFFAOYSA-N
MW396.41 g/mol
LogP0.47
Rot. Bonds6

About 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid

5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137422233) has the molecular formula C14H12N4O6S2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137422233
Molecular FormulaC14H12N4O6S2
Molecular Weight396.41 g/mol
Exact Mass396.02
IUPAC Name5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCN(c1scnc1C(=O)O)S(=O)(=O)c1ccc(NC(=O)CO)c(C#N)c1
InChIInChI=1S/C14H12N4O6S2/c1-18(13-12(14(21)22)16-7-25-13)26(23,24)9-2-3-10(8(4-9)5-15)17-11(20)6-19/h2-4,7,19H,6H2,1H3,(H,17,20)(H,21,22)
InChIKeyUAHGUVRRJVTFGT-UHFFFAOYSA-N
XLogP0.47
TPSA160.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(5-bromo-2-cyanophenyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107797211
2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 155245075
2-(2-cyanophenoxy)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 7382540
N-(2-cyanophenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 925263
5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456471
5-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107215379
2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
CID 63288354
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
N-(3-cyanothiophen-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 2105110
3-[(2-cyano-4-fluorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 39039205
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082

Frequently Asked Questions

What is the IUPAC name of 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid (CID 137422233) is 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid is CN(c1scnc1C(=O)O)S(=O)(=O)c1ccc(NC(=O)CO)c(C#N)c1.
What is the InChIKey of 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UAHGUVRRJVTFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6S2/c1-18(13-12(14(21)22)16-7-25-13)26(23,24)9-2-3-10(8(4-9)5-15)17-11(20)6-19/h2-4,7,19H,6H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid?
5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 396.41 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137422233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).