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

C17H14N6O6S3 — CID 136593881

IUPAC2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
SMILESCc1nn(-c2ccc(S(=O)(=O)O)cc2)c(N)c1/N=N/c1nc2cc(S(=O)(=O)O)ccc2s1
InChIInChI=1S/C17H14N6O6S3/c1-9-15(16(18)23(22-9)10-2-4-11(5-3-10)31(24,25)26)20-21-17-19-13-8-12(32(27,28)29)6-7-14(13)30-17/h2-8H,18H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+
InChIKeyPTTXQUXZNFEPQJ-QZQOTICOSA-N
MW494.54 g/mol
LogP3.28
Rot. Bonds5

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

2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid (PubChem CID 136593881) has the molecular formula C17H14N6O6S3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
PubChem CID136593881
Molecular FormulaC17H14N6O6S3
Molecular Weight494.54 g/mol
Exact Mass494.01
IUPAC Name2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
SMILESCc1nn(-c2ccc(S(=O)(=O)O)cc2)c(N)c1/N=N/c1nc2cc(S(=O)(=O)O)ccc2s1
InChIInChI=1S/C17H14N6O6S3/c1-9-15(16(18)23(22-9)10-2-4-11(5-3-10)31(24,25)26)20-21-17-19-13-8-12(32(27,28)29)6-7-14(13)30-17/h2-8H,18H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+
InChIKeyPTTXQUXZNFEPQJ-QZQOTICOSA-N
XLogP3.28
TPSA190.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 53.28
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-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 136502805
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-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 136795257
1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate
CID 136598739
7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid
CID 142894207
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 89331436
[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid
CID 157273292
2-propyl-1,3-benzothiazole-5-sulfonic acid
CID 86583204
4-[(5-methoxy-1,3-benzothiazol-2-yl)diazenyl]-1H-pyrazole-3,5-diamine
CID 135744066
5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)
CID 161060649
6-[[5-amino-1-[4-[5-amino-3-methyl-4-[(5-sulfo-2-pyridinyl)diazenyl]pyrazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonic acid
CID 136500895

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid?
The IUPAC name of 2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid (CID 136593881) is 2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid.
What is the SMILES notation for 2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid?
The canonical SMILES for 2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid is Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(N)c1/N=N/c1nc2cc(S(=O)(=O)O)ccc2s1.
What is the InChIKey of 2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid?
The InChIKey is PTTXQUXZNFEPQJ-QZQOTICOSA-N. The full InChI is InChI=1S/C17H14N6O6S3/c1-9-15(16(18)23(22-9)10-2-4-11(5-3-10)31(24,25)26)20-21-17-19-13-8-12(32(27,28)29)6-7-14(13)30-17/h2-8H,18H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+.
What are the key properties of 2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid?
2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid has a molecular weight of 494.54 g/mol, XLogP of 3.28, 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-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid is sourced from PubChem (CID 136593881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).