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

C36H29N9O15S5 — CID 137006923

IUPAC2-[[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
SMILESCc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2cccc(S(=O)(=O)O)c2s1
InChIInChI=1S/C36H29N9O15S5/c1-19-16-28(30(60-14-3-15-62(48,49)50)17-27(19)41-44-36-38-25-4-2-5-31(33(25)61-36)64(54,55)56)42-39-24-12-11-23-22(32(24)46)10-13-26(34(23)65(57,58)59)40-43-29-18-37-45(35(29)47)20-6-8-21(9-7-20)63(51,52)53/h2,4-13,16-18,46-47H,3,14-15H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b42-39+,43-40+,44-41+
InChIKeyLPEUYBHCKIJBSN-IUHJAEDGSA-N
MW988.01 g/mol
LogP8.00
Rot. Bonds15

About 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

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 (PubChem CID 137006923) has the molecular formula C36H29N9O15S5 and a molecular weight of 988.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID137006923
Molecular FormulaC36H29N9O15S5
Molecular Weight988.01 g/mol
Exact Mass987.04
IUPAC Name2-[[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
SMILESCc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2cccc(S(=O)(=O)O)c2s1
InChIInChI=1S/C36H29N9O15S5/c1-19-16-28(30(60-14-3-15-62(48,49)50)17-27(19)41-44-36-38-25-4-2-5-31(33(25)61-36)64(54,55)56)42-39-24-12-11-23-22(32(24)46)10-13-26(34(23)65(57,58)59)40-43-29-18-37-45(35(29)47)20-6-8-21(9-7-20)63(51,52)53/h2,4-13,16-18,46-47H,3,14-15H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b42-39+,43-40+,44-41+
InChIKeyLPEUYBHCKIJBSN-IUHJAEDGSA-N
XLogP8.00
TPSA372.04 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500988.01
LogP ≤ 58.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2cccc(S(=O)(=O)O)c2s1.
What is the InChIKey of 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?
The InChIKey is LPEUYBHCKIJBSN-IUHJAEDGSA-N. The full InChI is InChI=1S/C36H29N9O15S5/c1-19-16-28(30(60-14-3-15-62(48,49)50)17-27(19)41-44-36-38-25-4-2-5-31(33(25)61-36)64(54,55)56)42-39-24-12-11-23-22(32(24)46)10-13-26(34(23)65(57,58)59)40-43-29-18-37-45(35(29)47)20-6-8-21(9-7-20)63(51,52)53/h2,4-13,16-18,46-47H,3,14-15H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b42-39+,43-40+,44-41+.
What are the key properties of 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?
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 has a molecular weight of 988.01 g/mol, XLogP of 8.00, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137006923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).