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

C36H29N9O15S5 — CID 137094456

About 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

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 (PubChem CID 137094456) has the molecular formula C36H29N9O15S5 and a molecular weight of 988.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137094456
• Molecular Formula: C36H29N9O15S5
• Molecular Weight: 988.01 g/mol
• Exact Mass: 987.04
• IUPAC Name: 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
• SMILES: Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c[nH]n(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4=O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1
• InChI: InChI=1S/C36H29N9O15S5/c1-19-13-29(31(60-11-4-12-62(48,49)50)17-28(19)41-44-36-38-25-5-2-3-6-32(25)61-36)42-39-26-9-8-24-23(33(26)46)7-10-27(34(24)65(57,58)59)40-43-30-18-37-45(35(30)47)20-14-21(63(51,52)53)16-22(15-20)64(54,55)56/h2-3,5-10,13-18,37,46H,4,11-12H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b42-39+,43-40+,44-41+
• InChIKey: VVYBXEVVEASWCF-IUHJAEDGSA-N
• XLogP: 7.59
• TPSA: 371.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	988.01
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c[nH]n(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4=O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1.

What is the InChIKey of 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?

The InChIKey is VVYBXEVVEASWCF-IUHJAEDGSA-N. The full InChI is InChI=1S/C36H29N9O15S5/c1-19-13-29(31(60-11-4-12-62(48,49)50)17-28(19)41-44-36-38-25-5-2-3-6-32(25)61-36)42-39-26-9-8-24-23(33(26)46)7-10-27(34(24)65(57,58)59)40-43-30-18-37-45(35(30)47)20-14-21(63(51,52)53)16-22(15-20)64(54,55)56/h2-3,5-10,13-18,37,46H,4,11-12H2,1H3,(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 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?

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 has a molecular weight of 988.01 g/mol, XLogP of 7.59, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137094456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).