2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid

C43H38N10O3S3 — CID 158860596

About 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid

2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid (PubChem CID 158860596) has the molecular formula C43H38N10O3S3 and a molecular weight of 839.04 g/mol. Its IUPAC name is 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

• Compound Name: 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid
• PubChem CID: 158860596
• Molecular Formula: C43H38N10O3S3
• Molecular Weight: 839.04 g/mol
• Exact Mass: 838.23
• IUPAC Name: 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid
• SMILES: CCCc1cccc(C)c1N(c1cc(C)c(/N=N/c2c(C#N)c(C)nn2-c2nc3ccccc3s2)c(Nc2c(C)cccc2C)n1)c1nc2ccc(S(=O)(=O)O)cc2s1
• InChI: InChI=1S/C43H38N10O3S3/c1-7-12-29-16-11-15-26(4)39(29)52(42-45-33-20-19-30(59(54,55)56)22-35(33)58-42)36-21-27(5)38(40(47-36)48-37-24(2)13-10-14-25(37)3)49-50-41-31(23-44)28(6)51-53(41)43-46-32-17-8-9-18-34(32)57-43/h8-11,13-22H,7,12H2,1-6H3,(H,47,48)(H,54,55,56)/b50-49+
• InChIKey: QRYJHDYXTZOSMS-BNEIJSFPSA-N
• XLogP: 11.73
• TPSA: 174.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.04
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid?

The IUPAC name of 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid (CID 158860596) is 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid.

What is the SMILES notation for 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid?

The canonical SMILES for 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid is CCCc1cccc(C)c1N(c1cc(C)c(/N=N/c2c(C#N)c(C)nn2-c2nc3ccccc3s2)c(Nc2c(C)cccc2C)n1)c1nc2ccc(S(=O)(=O)O)cc2s1.

What is the InChIKey of 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid?

The InChIKey is QRYJHDYXTZOSMS-BNEIJSFPSA-N. The full InChI is InChI=1S/C43H38N10O3S3/c1-7-12-29-16-11-15-26(4)39(29)52(42-45-33-20-19-30(59(54,55)56)22-35(33)58-42)36-21-27(5)38(40(47-36)48-37-24(2)13-10-14-25(37)3)49-50-41-31(23-44)28(6)51-53(41)43-46-32-17-8-9-18-34(32)57-43/h8-11,13-22H,7,12H2,1-6H3,(H,47,48)(H,54,55,56)/b50-49+.

What are the key properties of 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid?

2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 839.04 g/mol, XLogP of 11.73, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 158860596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).