2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid

C41H30N10O11S2 — CID 135973304

About 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid

2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 135973304) has the molecular formula C41H30N10O11S2 and a molecular weight of 902.88 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 135973304
• Molecular Formula: C41H30N10O11S2
• Molecular Weight: 902.88 g/mol
• Exact Mass: 902.15
• IUPAC Name: 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: Cc1cc(/N=N/c2c(SOOO)cc3cc(/N=N/c4c(C)c(C(N)=O)c5nc6ccccc6n5c4O)ccc3c2O)c(OCCC(=O)O)cc1/N=N/c1nc2ccc(C(=O)O)cc2s1
• InChI: InChI=1S/C41H30N10O11S2/c1-18-13-27(29(60-12-11-32(52)53)17-26(18)46-50-41-44-25-10-7-20(40(57)58)15-30(25)63-41)47-49-35-31(64-62-61-59)16-21-14-22(8-9-23(21)36(35)54)45-48-34-19(2)33(37(42)55)38-43-24-5-3-4-6-28(24)51(38)39(34)56/h3-10,13-17,54,56,59H,11-12H2,1-2H3,(H2,42,55)(H,52,53)(H,57,58)/b48-45+,49-47+,50-46+
• InChIKey: XBERYRYLQDOAQF-ZQDPOJLNSA-N
• XLogP: 10.60
• TPSA: 310.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	902.88
LogP ≤ 5	10.60
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid (CID 135973304) is 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid is Cc1cc(/N=N/c2c(SOOO)cc3cc(/N=N/c4c(C)c(C(N)=O)c5nc6ccccc6n5c4O)ccc3c2O)c(OCCC(=O)O)cc1/N=N/c1nc2ccc(C(=O)O)cc2s1.

What is the InChIKey of 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is XBERYRYLQDOAQF-ZQDPOJLNSA-N. The full InChI is InChI=1S/C41H30N10O11S2/c1-18-13-27(29(60-12-11-32(52)53)17-26(18)46-50-41-44-25-10-7-20(40(57)58)15-30(25)63-41)47-49-35-31(64-62-61-59)16-21-14-22(8-9-23(21)36(35)54)45-48-34-19(2)33(37(42)55)38-43-24-5-3-4-6-28(24)51(38)39(34)56/h3-10,13-17,54,56,59H,11-12H2,1-2H3,(H2,42,55)(H,52,53)(H,57,58)/b48-45+,49-47+,50-46+.

What are the key properties of 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?

2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 902.88 g/mol, XLogP of 10.60, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 135973304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).