2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid

C18H16N6O6S3 — CID 136502805

IUPAC2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
SMILESCc1cc(-n2nc(C)c(/N=N/c3nc4ccc(S(=O)(=O)O)cc4s3)c2N)ccc1S(=O)(=O)O
InChIInChI=1S/C18H16N6O6S3/c1-9-7-11(3-6-15(9)33(28,29)30)24-17(19)16(10(2)23-24)21-22-18-20-13-5-4-12(32(25,26)27)8-14(13)31-18/h3-8H,19H2,1-2H3,(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeySYNZDULHFPEAQY-QURGRASLSA-N
MW508.56 g/mol
LogP3.59
Rot. Bonds5

About 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid

2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 136502805) has the molecular formula C18H16N6O6S3 and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
PubChem CID136502805
Molecular FormulaC18H16N6O6S3
Molecular Weight508.56 g/mol
Exact Mass508.03
IUPAC Name2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
SMILESCc1cc(-n2nc(C)c(/N=N/c3nc4ccc(S(=O)(=O)O)cc4s3)c2N)ccc1S(=O)(=O)O
InChIInChI=1S/C18H16N6O6S3/c1-9-7-11(3-6-15(9)33(28,29)30)24-17(19)16(10(2)23-24)21-22-18-20-13-5-4-12(32(25,26)27)8-14(13)31-18/h3-8H,19H2,1-2H3,(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeySYNZDULHFPEAQY-QURGRASLSA-N
XLogP3.59
TPSA190.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 53.59
H-Bond Donors ≤ 53
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

2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
CID 136593881
2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 136795257
2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 89331436
1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate
CID 136598739
3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 136898875
4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
CID 136729284
7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid
CID 142894207
1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid
CID 136646033
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953
2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
CID 136621253
2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 137006963

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid (CID 136502805) is 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid is Cc1cc(-n2nc(C)c(/N=N/c3nc4ccc(S(=O)(=O)O)cc4s3)c2N)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is SYNZDULHFPEAQY-QURGRASLSA-N. The full InChI is InChI=1S/C18H16N6O6S3/c1-9-7-11(3-6-15(9)33(28,29)30)24-17(19)16(10(2)23-24)21-22-18-20-13-5-4-12(32(25,26)27)8-14(13)31-18/h3-8H,19H2,1-2H3,(H,25,26,27)(H,28,29,30)/b22-21+.
What are the key properties of 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid?
2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 508.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 136502805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).