2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid

C15H13N7O3S2 — CID 89331436

IUPAC2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
SMILESCNc1nc(N)c(C#N)c(C)c1/N=N/c1nc2ccc(S(=O)(=O)O)cc2s1
InChIInChI=1S/C15H13N7O3S2/c1-7-9(6-16)13(17)20-14(18-2)12(7)21-22-15-19-10-4-3-8(27(23,24)25)5-11(10)26-15/h3-5H,1-2H3,(H3,17,18,20)(H,23,24,25)/b22-21+
InChIKeyDADHQSRMOJKYHR-QURGRASLSA-N
MW403.45 g/mol
LogP3.16
Rot. Bonds4

About 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid

2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 89331436) has the molecular formula C15H13N7O3S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
PubChem CID89331436
Molecular FormulaC15H13N7O3S2
Molecular Weight403.45 g/mol
Exact Mass403.05
IUPAC Name2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
SMILESCNc1nc(N)c(C#N)c(C)c1/N=N/c1nc2ccc(S(=O)(=O)O)cc2s1
InChIInChI=1S/C15H13N7O3S2/c1-7-9(6-16)13(17)20-14(18-2)12(7)21-22-15-19-10-4-3-8(27(23,24)25)5-11(10)26-15/h3-5H,1-2H3,(H3,17,18,20)(H,23,24,25)/b22-21+
InChIKeyDADHQSRMOJKYHR-QURGRASLSA-N
XLogP3.16
TPSA166.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 136502805
2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid
CID 59650162
2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
CID 136593881
1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 136814986
4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
CID 136729284
2-amino-4,5-dimethyl-6-(methylamino)pyridine-3-carbonitrile
CID 147347191
2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 88555127
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate
CID 137250904
2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
CID 21052261
3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 136898875
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid (CID 89331436) is 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid is CNc1nc(N)c(C#N)c(C)c1/N=N/c1nc2ccc(S(=O)(=O)O)cc2s1.
What is the InChIKey of 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is DADHQSRMOJKYHR-QURGRASLSA-N. The full InChI is InChI=1S/C15H13N7O3S2/c1-7-9(6-16)13(17)20-14(18-2)12(7)21-22-15-19-10-4-3-8(27(23,24)25)5-11(10)26-15/h3-5H,1-2H3,(H3,17,18,20)(H,23,24,25)/b22-21+.
What are the key properties of 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid?
2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 403.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 89331436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).