6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid

C18H16N8O3S2 — CID 21305833

IUPAC6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(/N=N/c4c(N)nc(N)nc4N)cc3)sc2c1S(=O)(=O)O
InChIInChI=1S/C18H16N8O3S2/c1-8-2-7-11-13(14(8)31(27,28)29)30-17(22-11)9-3-5-10(6-4-9)25-26-12-15(19)23-18(21)24-16(12)20/h2-7H,1H3,(H,27,28,29)(H6,19,20,21,23,24)/b26-25+
InChIKeyBSKTYZUOVKCCQU-OCEACIFDSA-N
MW456.51 g/mol
LogP3.47
Rot. Bonds4

About 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid

6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid (PubChem CID 21305833) has the molecular formula C18H16N8O3S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
PubChem CID21305833
Molecular FormulaC18H16N8O3S2
Molecular Weight456.51 g/mol
Exact Mass456.08
IUPAC Name6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(/N=N/c4c(N)nc(N)nc4N)cc3)sc2c1S(=O)(=O)O
InChIInChI=1S/C18H16N8O3S2/c1-8-2-7-11-13(14(8)31(27,28)29)30-17(22-11)9-3-5-10(6-4-9)25-26-12-15(19)23-18(21)24-16(12)20/h2-7H,1H3,(H,27,28,29)(H6,19,20,21,23,24)/b26-25+
InChIKeyBSKTYZUOVKCCQU-OCEACIFDSA-N
XLogP3.47
TPSA195.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

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
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
CID 143103567
2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 136917550
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
2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 101318495
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
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
2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 118492967
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
6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 53356654
azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 53255452

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid?
The IUPAC name of 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid (CID 21305833) is 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid.
What is the SMILES notation for 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid?
The canonical SMILES for 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid is Cc1ccc2nc(-c3ccc(/N=N/c4c(N)nc(N)nc4N)cc3)sc2c1S(=O)(=O)O.
What is the InChIKey of 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid?
The InChIKey is BSKTYZUOVKCCQU-OCEACIFDSA-N. The full InChI is InChI=1S/C18H16N8O3S2/c1-8-2-7-11-13(14(8)31(27,28)29)30-17(22-11)9-3-5-10(6-4-9)25-26-12-15(19)23-18(21)24-16(12)20/h2-7H,1H3,(H,27,28,29)(H6,19,20,21,23,24)/b26-25+.
What are the key properties of 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid?
6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 456.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 21305833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).