2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

C33H27N5O9S4 — CID 102438041

About 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 102438041) has the molecular formula C33H27N5O9S4 and a molecular weight of 765.87 g/mol. Its IUPAC name is 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 102438041
• Molecular Formula: C33H27N5O9S4
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.07
• IUPAC Name: 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(-c2nc3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3s2)cc1)C(C)=O
• InChI: InChI=1S/C33H27N5O9S4/c1-16-5-11-23-29(30(16)51(44,45)46)49-33(36-23)20-8-12-22-26(14-20)48-32(35-22)19-6-9-21(10-7-19)37-38-28(18(3)39)31(40)34-24-13-17(2)27(50(41,42)43)15-25(24)47-4/h5-15,28H,1-4H3,(H,34,40)(H,41,42,43)(H,44,45,46)/b38-37+
• InChIKey: KWGLEKBCFMSUDP-HEFFKOSUSA-N
• XLogP: 7.04
• TPSA: 214.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.87
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 102438041) is 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(-c2nc3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3s2)cc1)C(C)=O.

What is the InChIKey of 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is KWGLEKBCFMSUDP-HEFFKOSUSA-N. The full InChI is InChI=1S/C33H27N5O9S4/c1-16-5-11-23-29(30(16)51(44,45)46)49-33(36-23)20-8-12-22-26(14-20)48-32(35-22)19-6-9-21(10-7-19)37-38-28(18(3)39)31(40)34-24-13-17(2)27(50(41,42)43)15-25(24)47-4/h5-15,28H,1-4H3,(H,34,40)(H,41,42,43)(H,44,45,46)/b38-37+.

What are the key properties of 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 765.87 g/mol, XLogP of 7.04, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 102438041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).