4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide

C12H14N4O7S2 — CID 58597584

IUPAC4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(NC2=C(C(N)=O)S(=O)(=O)NC2=O)c1O
InChIInChI=1S/C12H14N4O7S2/c1-16(2)25(22,23)7-5-3-4-6(9(7)17)14-8-10(11(13)18)24(20,21)15-12(8)19/h3-5,14,17H,1-2H3,(H2,13,18)(H,15,19)
InChIKeyPFTCRYGPXWVYTI-UHFFFAOYSA-N
MW390.40 g/mol
LogP-1.79
Rot. Bonds5

About 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide

4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide (PubChem CID 58597584) has the molecular formula C12H14N4O7S2 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
PubChem CID58597584
Molecular FormulaC12H14N4O7S2
Molecular Weight390.40 g/mol
Exact Mass390.03
IUPAC Name4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(NC2=C(C(N)=O)S(=O)(=O)NC2=O)c1O
InChIInChI=1S/C12H14N4O7S2/c1-16(2)25(22,23)7-5-3-4-6(9(7)17)14-8-10(11(13)18)24(20,21)15-12(8)19/h3-5,14,17H,1-2H3,(H2,13,18)(H,15,19)
InChIKeyPFTCRYGPXWVYTI-UHFFFAOYSA-N
XLogP-1.79
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide?
The IUPAC name of 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide (CID 58597584) is 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide?
The canonical SMILES for 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide is CN(C)S(=O)(=O)c1cccc(NC2=C(C(N)=O)S(=O)(=O)NC2=O)c1O.
What is the InChIKey of 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide?
The InChIKey is PFTCRYGPXWVYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7S2/c1-16(2)25(22,23)7-5-3-4-6(9(7)17)14-8-10(11(13)18)24(20,21)15-12(8)19/h3-5,14,17H,1-2H3,(H2,13,18)(H,15,19).
What are the key properties of 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide?
4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide has a molecular weight of 390.40 g/mol, XLogP of -1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 58597584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).