4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid

C43H34N10O4S2 — CID 21052311

About 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid

4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 21052311) has the molecular formula C43H34N10O4S2 and a molecular weight of 818.95 g/mol. Its IUPAC name is 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
• PubChem CID: 21052311
• Molecular Formula: C43H34N10O4S2
• Molecular Weight: 818.95 g/mol
• Exact Mass: 818.22
• IUPAC Name: 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
• SMILES: Cc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C(=O)O)cc2C)nc(Nc2c(C)cc(C(=O)O)cc2C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/C43H34N10O4S2/c1-21-15-27(40(54)55)16-22(2)35(21)48-38-36(49-50-39-29(20-44)26(6)51-53(39)43-46-31-12-8-10-14-33(31)59-43)23(3)19-34(47-38)52(42-45-30-11-7-9-13-32(30)58-42)37-24(4)17-28(41(56)57)18-25(37)5/h7-19H,1-6H3,(H,47,48)(H,54,55)(H,56,57)/b50-49+
• InChIKey: RUGDLLUXNAZTSH-BNEIJSFPSA-N
• XLogP: 11.23
• TPSA: 194.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid (CID 21052311) is 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid.

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

The canonical SMILES for 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid is Cc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C(=O)O)cc2C)nc(Nc2c(C)cc(C(=O)O)cc2C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2ccccc2s1.

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

The InChIKey is RUGDLLUXNAZTSH-BNEIJSFPSA-N. The full InChI is InChI=1S/C43H34N10O4S2/c1-21-15-27(40(54)55)16-22(2)35(21)48-38-36(49-50-39-29(20-44)26(6)51-53(39)43-46-31-12-8-10-14-33(31)59-43)23(3)19-34(47-38)52(42-45-30-11-7-9-13-32(30)58-42)37-24(4)17-28(41(56)57)18-25(37)5/h7-19H,1-6H3,(H,47,48)(H,54,55)(H,56,57)/b50-49+.

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

4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 818.95 g/mol, XLogP of 11.23, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[N-(1,3-benzothiazol-2-yl)-4-carboxy-2,6-dimethylanilino]-3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 21052311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).