N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide

C14H12N2O6S — CID 11702779

IUPACN-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide
SMILESO=C(Nc1ccc(O)c(O)c1)c1ccc(O)c2c1CS(=O)(=O)N2
InChIInChI=1S/C14H12N2O6S/c17-10-3-1-7(5-12(10)19)15-14(20)8-2-4-11(18)13-9(8)6-23(21,22)16-13/h1-5,16-19H,6H2,(H,15,20)
InChIKeyUAGUDOMMOQDGLL-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.31
Rot. Bonds2

About N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide

N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide (PubChem CID 11702779) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide
PubChem CID11702779
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC NameN-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide
SMILESO=C(Nc1ccc(O)c(O)c1)c1ccc(O)c2c1CS(=O)(=O)N2
InChIInChI=1S/C14H12N2O6S/c17-10-3-1-7(5-12(10)19)15-14(20)8-2-4-11(18)13-9(8)6-23(21,22)16-13/h1-5,16-19H,6H2,(H,15,20)
InChIKeyUAGUDOMMOQDGLL-UHFFFAOYSA-N
XLogP1.31
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide
CID 11508036
2-N,6-N-bis(3,4-dihydroxyphenyl)pyridine-2,6-dicarboxamide
CID 136863629
N-(3,4-dihydroxyphenyl)-3,4-dihydroxy-5-methylbenzamide
CID 58240558
N-(3-hydroxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 115701467
4-benzamidosalicylic acid, calcium salt
CID 126959845
1-(3,4-dihydroxyphenyl)-3-(N'-methylcarbamimidoyl)urea
CID 20543711
calcium 4-benzamido-2-hydroxybenzoic acid
CID 54607902
4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
CID 156760534
4-amino-N-(4-aminophenyl)-2-hydroxybenzamide
CID 18931495
2-chloro-N-[(3,4-dihydroxyphenyl)carbamoyl]-4-fluorobenzamide
CID 11681381
calcium;4-benzamido-2-hydroxybenzoic acid;hydride
CID 173372748
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide (CID 11702779) is N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide is O=C(Nc1ccc(O)c(O)c1)c1ccc(O)c2c1CS(=O)(=O)N2.
What is the InChIKey of N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide?
The InChIKey is UAGUDOMMOQDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-10-3-1-7(5-12(10)19)15-14(20)8-2-4-11(18)13-9(8)6-23(21,22)16-13/h1-5,16-19H,6H2,(H,15,20).
What are the key properties of N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide?
N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide has a molecular weight of 336.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxamide is sourced from PubChem (CID 11702779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).