2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid

C45H42N10O9S5 — CID 88554903

About 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid

2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid (PubChem CID 88554903) has the molecular formula C45H42N10O9S5 and a molecular weight of 1027.23 g/mol. Its IUPAC name is 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

• Compound Name: 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid
• PubChem CID: 88554903
• Molecular Formula: C45H42N10O9S5
• Molecular Weight: 1027.23 g/mol
• Exact Mass: 1026.17
• IUPAC Name: 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid
• SMILES: Cc1ccc2nc(-n3nc(C(C)(C)C)c(C#N)c3/N=N/c3c(C)cc(N(c4nc5ccc(S(=O)(=O)O)cc5s4)c4c(C)cc(S(=O)(=O)O)cc4C)nc3Nc3c(C)cc(S(=O)(=O)O)cc3C)sc2c1
• InChI: InChI=1S/C45H42N10O9S5/c1-22-10-12-32-34(14-22)66-44(48-32)55-42(31(21-46)40(53-55)45(7,8)9)52-51-38-25(4)19-36(49-41(38)50-37-23(2)15-29(16-24(37)3)68(59,60)61)54(39-26(5)17-30(18-27(39)6)69(62,63)64)43-47-33-13-11-28(67(56,57)58)20-35(33)65-43/h10-20H,1-9H3,(H,49,50)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b52-51+
• InChIKey: JZDJZYIYQJIFEF-WYYOLBRMSA-N
• XLogP: 10.88
• TPSA: 283.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.23
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid?

The IUPAC name of 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid (CID 88554903) is 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid.

What is the SMILES notation for 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid?

The canonical SMILES for 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid is Cc1ccc2nc(-n3nc(C(C)(C)C)c(C#N)c3/N=N/c3c(C)cc(N(c4nc5ccc(S(=O)(=O)O)cc5s4)c4c(C)cc(S(=O)(=O)O)cc4C)nc3Nc3c(C)cc(S(=O)(=O)O)cc3C)sc2c1.

What is the InChIKey of 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid?

The InChIKey is JZDJZYIYQJIFEF-WYYOLBRMSA-N. The full InChI is InChI=1S/C45H42N10O9S5/c1-22-10-12-32-34(14-22)66-44(48-32)55-42(31(21-46)40(53-55)45(7,8)9)52-51-38-25(4)19-36(49-41(38)50-37-23(2)15-29(16-24(37)3)68(59,60)61)54(39-26(5)17-30(18-27(39)6)69(62,63)64)43-47-33-13-11-28(67(56,57)58)20-35(33)65-43/h10-20H,1-9H3,(H,49,50)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b52-51+.

What are the key properties of 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid?

2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 1027.23 g/mol, XLogP of 10.88, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 88554903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).