6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid

C37H31N9O10S3 — CID 136602158

IUPAC6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
SMILESCOc1ccc(-n2ncc(/N=N/c3ccc4c(O)c(/N=N/c5cc(C)c(/N=N/c6nc7ccccc7s6)cc5OCCCS(=O)(=O)O)ccc4c3S(=O)(=O)O)c2O)cc1
InChIInChI=1S/C37H31N9O10S3/c1-21-18-30(32(56-16-5-17-58(49,50)51)19-29(21)42-45-37-39-26-6-3-4-7-33(26)57-37)43-40-27-14-13-25-24(34(27)47)12-15-28(35(25)59(52,53)54)41-44-31-20-38-46(36(31)48)22-8-10-23(55-2)11-9-22/h3-4,6-15,18-20,47-48H,5,16-17H2,1-2H3,(H,49,50,51)(H,52,53,54)/b43-40+,44-41+,45-42+
InChIKeySLGSTTVPNIYCSL-GCGJDDBKSA-N
MW857.91 g/mol
LogP9.51
Rot. Bonds14

About 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid

6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136602158) has the molecular formula C37H31N9O10S3 and a molecular weight of 857.91 g/mol. Its IUPAC name is 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID136602158
Molecular FormulaC37H31N9O10S3
Molecular Weight857.91 g/mol
Exact Mass857.14
IUPAC Name6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
SMILESCOc1ccc(-n2ncc(/N=N/c3ccc4c(O)c(/N=N/c5cc(C)c(/N=N/c6nc7ccccc7s6)cc5OCCCS(=O)(=O)O)ccc4c3S(=O)(=O)O)c2O)cc1
InChIInChI=1S/C37H31N9O10S3/c1-21-18-30(32(56-16-5-17-58(49,50)51)19-29(21)42-45-37-39-26-6-3-4-7-33(26)57-37)43-40-27-14-13-25-24(34(27)47)12-15-28(35(25)59(52,53)54)41-44-31-20-38-46(36(31)48)22-8-10-23(55-2)11-9-22/h3-4,6-15,18-20,47-48H,5,16-17H2,1-2H3,(H,49,50,51)(H,52,53,54)/b43-40+,44-41+,45-42+
InChIKeySLGSTTVPNIYCSL-GCGJDDBKSA-N
XLogP9.51
TPSA272.53 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.91
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[[1-hydroxy-6-[[5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-5-sulfonaphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid
CID 137006923
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
3-[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-phenylpyrazol-1-yl]-5-sulfobenzoic acid
CID 136645958
5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
CID 137094456
carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)
CID 162242464
carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)
CID 159623398
5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
CID 137151118
5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 136602182
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-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid
CID 136646038
4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
CID 137127957
7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
CID 137150487

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (CID 136602158) is 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is COc1ccc(-n2ncc(/N=N/c3ccc4c(O)c(/N=N/c5cc(C)c(/N=N/c6nc7ccccc7s6)cc5OCCCS(=O)(=O)O)ccc4c3S(=O)(=O)O)c2O)cc1.
What is the InChIKey of 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is SLGSTTVPNIYCSL-GCGJDDBKSA-N. The full InChI is InChI=1S/C37H31N9O10S3/c1-21-18-30(32(56-16-5-17-58(49,50)51)19-29(21)42-45-37-39-26-6-3-4-7-33(26)57-37)43-40-27-14-13-25-24(34(27)47)12-15-28(35(25)59(52,53)54)41-44-31-20-38-46(36(31)48)22-8-10-23(55-2)11-9-22/h3-4,6-15,18-20,47-48H,5,16-17H2,1-2H3,(H,49,50,51)(H,52,53,54)/b43-40+,44-41+,45-42+.
What are the key properties of 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 857.91 g/mol, XLogP of 9.51, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136602158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).