sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

C26H26N5NaO9S3 — CID 146159613

About sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (PubChem CID 146159613) has the molecular formula C26H26N5NaO9S3 and a molecular weight of 671.71 g/mol. Its IUPAC name is sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

Molecular Properties

• Compound Name: sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
• PubChem CID: 146159613
• Molecular Formula: C26H26N5NaO9S3
• Molecular Weight: 671.71 g/mol
• Exact Mass: 671.08
• IUPAC Name: sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
• SMILES: COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1)C(C)=O.N.[Na+]
• InChI: InChI=1S/C26H24N4O9S3.H3N.Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);1H3;/q;;+1/p-1/b30-29+
• InChIKey: BPSOMXDZJFRMBW-NFOZGECASA-M
• XLogP: 1.59
• TPSA: 239.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.71
LogP ≤ 5	1.59
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 sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The IUPAC name of sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (CID 146159613) is sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

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

The canonical SMILES for sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1)C(C)=O.N.[Na+].

What is the InChIKey of sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The InChIKey is BPSOMXDZJFRMBW-NFOZGECASA-M. The full InChI is InChI=1S/C26H24N4O9S3.H3N.Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);1H3;/q;;+1/p-1/b30-29+;;.

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

sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate has a molecular weight of 671.71 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is sourced from PubChem (CID 146159613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).