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

C42H26N6NaO6S6+ — CID 54599295

IUPACsodium 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
SMILESCc1ccc2nc(-c3ccc4nc(-c5ccc(/N=N/c6ccc(-c7nc8ccc(-c9nc%10ccc(C)c(S(=O)(=O)O)c%10s9)cc8s7)cc6)cc5)sc4c3)sc2c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C42H26N6O6S6.Na/c1-21-3-15-31-35(37(21)59(49,50)51)57-41(45-31)25-9-17-29-33(19-25)55-39(43-29)23-5-11-27(12-6-23)47-48-28-13-7-24(8-14-28)40-44-30-18-10-26(20-34(30)56-40)42-46-32-16-4-22(2)38(36(32)58-42)60(52,53)54;/h3-20H,1-2H3,(H,49,50,51)(H,52,53,54);/q;+1/b48-47+;
InChIKeyJGCLBDJKXJPMEY-LDQHYEDSSA-N
MW926.10 g/mol
LogP9.32
Rot. Bonds8

About 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

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 (PubChem CID 54599295) has the molecular formula C42H26N6NaO6S6+ and a molecular weight of 926.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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
PubChem CID54599295
Molecular FormulaC42H26N6NaO6S6+
Molecular Weight926.10 g/mol
Exact Mass925.01
IUPAC Namesodium 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
SMILESCc1ccc2nc(-c3ccc4nc(-c5ccc(/N=N/c6ccc(-c7nc8ccc(-c9nc%10ccc(C)c(S(=O)(=O)O)c%10s9)cc8s7)cc6)cc5)sc4c3)sc2c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C42H26N6O6S6.Na/c1-21-3-15-31-35(37(21)59(49,50)51)57-41(45-31)25-9-17-29-33(19-25)55-39(43-29)23-5-11-27(12-6-23)47-48-28-13-7-24(8-14-28)40-44-30-18-10-26(20-34(30)56-40)42-46-32-16-4-22(2)38(36(32)58-42)60(52,53)54;/h3-20H,1-2H3,(H,49,50,51)(H,52,53,54);/q;+1/b48-47+;
InChIKeyJGCLBDJKXJPMEY-LDQHYEDSSA-N
XLogP9.32
TPSA185.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.10
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 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 with MolForge

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Related Compounds

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
6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 21305833
2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 136917550
6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 53356654
2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 161285985
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
CID 143103567
2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 102438041
2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 57351187
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole
CID 87758869
ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 144551802
2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 71301117
2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)
CID 161092209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc(-c3ccc4nc(-c5ccc(/N=N/c6ccc(-c7nc8ccc(-c9nc%10ccc(C)c(S(=O)(=O)O)c%10s9)cc8s7)cc6)cc5)sc4c3)sc2c1S(=O)(=O)O.[Na+].
What is the InChIKey of 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?
The InChIKey is JGCLBDJKXJPMEY-LDQHYEDSSA-N. The full InChI is InChI=1S/C42H26N6O6S6.Na/c1-21-3-15-31-35(37(21)59(49,50)51)57-41(45-31)25-9-17-29-33(19-25)55-39(43-29)23-5-11-27(12-6-23)47-48-28-13-7-24(8-14-28)40-44-30-18-10-26(20-34(30)56-40)42-46-32-16-4-22(2)38(36(32)58-42)60(52,53)54;/h3-20H,1-2H3,(H,49,50,51)(H,52,53,54);/q;+1/b48-47+;.
What are the key properties of 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?
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 has a molecular weight of 926.10 g/mol, XLogP of 9.32, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54599295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).