potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide

C14H14KN3O3S2 — CID 143103567

IUPACpotassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
SMILESCc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O.[K+].[NH2-]
InChIInChI=1S/C14H12N2O3S2.K.H2N/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9;;/h2-7H,15H2,1H3,(H,17,18,19);;1H2/q;+1;-1
InChIKeyILFSRSYJSISZQW-UHFFFAOYSA-N
MW375.52 g/mol
LogP0.82
Rot. Bonds2

About potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide

potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide (PubChem CID 143103567) has the molecular formula C14H14KN3O3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide.

Molecular Properties

Compound Namepotassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
PubChem CID143103567
Molecular FormulaC14H14KN3O3S2
Molecular Weight375.52 g/mol
Exact Mass375.01
IUPAC Namepotassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
SMILESCc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O.[K+].[NH2-]
InChIInChI=1S/C14H12N2O3S2.K.H2N/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9;;/h2-7H,15H2,1H3,(H,17,18,19);;1H2/q;+1;-1
InChIKeyILFSRSYJSISZQW-UHFFFAOYSA-N
XLogP0.82
TPSA126.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 101318495
6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 21305833
sodium 6-methyl-2-[2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 54599295
azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 53255452
azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 160777616
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole
CID 87758869
6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 53356654
2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid
CID 57351647
2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 123187881
6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 53377555
2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 161285985
2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 136917550

Frequently Asked Questions

What is the IUPAC name of potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide?
The IUPAC name of potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide (CID 143103567) is potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide.
What is the SMILES notation for potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide?
The canonical SMILES for potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide is Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O.[K+].[NH2-].
What is the InChIKey of potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide?
The InChIKey is ILFSRSYJSISZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2.K.H2N/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9;;/h2-7H,15H2,1H3,(H,17,18,19);;1H2/q;+1;-1.
What are the key properties of potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide?
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide has a molecular weight of 375.52 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide is sourced from PubChem (CID 143103567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).