methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

C34H32N10O9S3 — CID 158738635

About methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (PubChem CID 158738635) has the molecular formula C34H32N10O9S3 and a molecular weight of 820.89 g/mol. Its IUPAC name is methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

Molecular Properties

• Compound Name: methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
• PubChem CID: 158738635
• Molecular Formula: C34H32N10O9S3
• Molecular Weight: 820.89 g/mol
• Exact Mass: 820.15
• IUPAC Name: methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
• SMILES: CCn1c(O)c(/N=N/c2cc(Nc3ncnc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)OC)c6s5)cc4)n3)ccc2S(=O)(=O)OC)c(C)c(C(N)=O)c1=O
• InChI: InChI=1S/C34H32N10O9S3/c1-6-44-31(46)25(29(35)45)18(3)26(32(44)47)43-42-23-15-21(12-14-24(23)55(48,49)52-4)39-34-37-16-36-33(41-34)38-20-10-8-19(9-11-20)30-40-22-13-7-17(2)28(27(22)54-30)56(50,51)53-5/h7-16,47H,6H2,1-5H3,(H2,35,45)(H2,36,37,38,39,41)/b43-42+
• InChIKey: NJABUZKXZSFGKI-HBSCQBRPSA-N
• XLogP: 5.32
• TPSA: 272.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The IUPAC name of methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (CID 158738635) is methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

What is the SMILES notation for methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The canonical SMILES for methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is CCn1c(O)c(/N=N/c2cc(Nc3ncnc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)OC)c6s5)cc4)n3)ccc2S(=O)(=O)OC)c(C)c(C(N)=O)c1=O.

What is the InChIKey of methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The InChIKey is NJABUZKXZSFGKI-HBSCQBRPSA-N. The full InChI is InChI=1S/C34H32N10O9S3/c1-6-44-31(46)25(29(35)45)18(3)26(32(44)47)43-42-23-15-21(12-14-24(23)55(48,49)52-4)39-34-37-16-36-33(41-34)38-20-10-8-19(9-11-20)30-40-22-13-7-17(2)28(27(22)54-30)56(50,51)53-5/h7-16,47H,6H2,1-5H3,(H2,35,45)(H2,36,37,38,39,41)/b43-42+.

What are the key properties of methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate has a molecular weight of 820.89 g/mol, XLogP of 5.32, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is sourced from PubChem (CID 158738635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).