2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid

C35H19N13O5S — CID 21052263

About 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid

2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 21052263) has the molecular formula C35H19N13O5S and a molecular weight of 733.69 g/mol. Its IUPAC name is 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 21052263
• Molecular Formula: C35H19N13O5S
• Molecular Weight: 733.69 g/mol
• Exact Mass: 733.14
• IUPAC Name: 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid
• SMILES: [C-]#[N+]c1cc(C#N)c(C#N)cc1-n1nc(C)c(C#N)c1/N=N/c1ncc(N(c2cccc(C(=O)O)c2)c2nc3ccc(C(=O)O)cc3s2)nc1NC(C)=O
• InChI: InChI=1S/C35H19N13O5S/c1-17-24(15-38)32(48(46-17)27-11-22(14-37)21(13-36)10-26(27)39-3)45-44-30-31(41-18(2)49)43-29(16-40-30)47(23-6-4-5-19(9-23)33(50)51)35-42-25-8-7-20(34(52)53)12-28(25)54-35/h4-12,16H,1-2H3,(H,50,51)(H,52,53)(H,41,43,49)/b45-44+
• InChIKey: ZTLXVQZVIUVHLT-JQOKOOLQSA-N
• XLogP: 6.99
• TPSA: 263.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.69
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid (CID 21052263) is 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid is [C-]#[N+]c1cc(C#N)c(C#N)cc1-n1nc(C)c(C#N)c1/N=N/c1ncc(N(c2cccc(C(=O)O)c2)c2nc3ccc(C(=O)O)cc3s2)nc1NC(C)=O.

What is the InChIKey of 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is ZTLXVQZVIUVHLT-JQOKOOLQSA-N. The full InChI is InChI=1S/C35H19N13O5S/c1-17-24(15-38)32(48(46-17)27-11-22(14-37)21(13-36)10-26(27)39-3)45-44-30-31(41-18(2)49)43-29(16-40-30)47(23-6-4-5-19(9-23)33(50)51)35-42-25-8-7-20(34(52)53)12-28(25)54-35/h4-12,16H,1-2H3,(H,50,51)(H,52,53)(H,41,43,49)/b45-44+.

What are the key properties of 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid?

2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 733.69 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 21052263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).