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

C43H33N9O14S4 — CID 136645958

About 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

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 (PubChem CID 136645958) has the molecular formula C43H33N9O14S4 and a molecular weight of 1028.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 136645958
• Molecular Formula: C43H33N9O14S4
• Molecular Weight: 1028.05 g/mol
• Exact Mass: 1027.10
• IUPAC Name: 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
• SMILES: Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(-c5ccccc5)nn(-c5cc(C(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1
• InChI: InChI=1S/C43H33N9O14S4/c1-23-18-34(35(66-16-7-17-68(57,58)59)22-33(23)47-50-43-44-30-10-5-6-11-36(30)67-43)48-45-31-14-13-29-28(39(31)53)12-15-32(40(29)70(63,64)65)46-49-38-37(24-8-3-2-4-9-24)51-52(41(38)54)26-19-25(42(55)56)20-27(21-26)69(60,61)62/h2-6,8-15,18-22,53-54H,7,16-17H2,1H3,(H,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b48-45+,49-46+,50-47+
• InChIKey: HSYDAYZOFIOCNR-MBIXJHGMSA-N
• XLogP: 10.12
• TPSA: 354.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.05
LogP ≤ 5	10.12
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(-c5ccccc5)nn(-c5cc(C(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1.

What is the InChIKey of 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?

The InChIKey is HSYDAYZOFIOCNR-MBIXJHGMSA-N. The full InChI is InChI=1S/C43H33N9O14S4/c1-23-18-34(35(66-16-7-17-68(57,58)59)22-33(23)47-50-43-44-30-10-5-6-11-36(30)67-43)48-45-31-14-13-29-28(39(31)53)12-15-32(40(29)70(63,64)65)46-49-38-37(24-8-3-2-4-9-24)51-52(41(38)54)26-19-25(42(55)56)20-27(21-26)69(60,61)62/h2-6,8-15,18-22,53-54H,7,16-17H2,1H3,(H,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b48-45+,49-46+,50-47+.

What are the key properties of 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?

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 has a molecular weight of 1028.05 g/mol, XLogP of 10.12, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 136645958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).