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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid

C44H34N10O6S2 — CID 21052310

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-(carboxymethyl)-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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 21052310) has the molecular formula C44H34N10O6S2 and a molecular weight of 862.95 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-(carboxymethyl)-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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
• PubChem CID: 21052310
• Molecular Formula: C44H34N10O6S2
• Molecular Weight: 862.95 g/mol
• Exact Mass: 862.21
• 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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(C)c1Nc1nc(N(c2nc3ccccc3s2)c2c(C)cc(C(=O)O)cc2C)cc(CC(=O)O)c1/N=N/c1c(C#N)c(C)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/C44H34N10O6S2/c1-21-14-27(41(57)58)15-22(2)36(21)49-39-37(50-51-40-29(20-45)25(5)52-54(40)44-47-31-11-7-9-13-33(31)62-44)26(19-35(55)56)18-34(48-39)53(43-46-30-10-6-8-12-32(30)61-43)38-23(3)16-28(42(59)60)17-24(38)4/h6-18H,19H2,1-5H3,(H,48,49)(H,55,56)(H,57,58)(H,59,60)/b51-50+
• InChIKey: MBSCBDWIEFZWTE-VPWQGRENSA-N
• XLogP: 10.55
• TPSA: 232.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.95
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-(carboxymethyl)-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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid (CID 21052310) 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-(carboxymethyl)-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-(carboxymethyl)-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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1Nc1nc(N(c2nc3ccccc3s2)c2c(C)cc(C(=O)O)cc2C)cc(CC(=O)O)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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?

The InChIKey is MBSCBDWIEFZWTE-VPWQGRENSA-N. The full InChI is InChI=1S/C44H34N10O6S2/c1-21-14-27(41(57)58)15-22(2)36(21)49-39-37(50-51-40-29(20-45)25(5)52-54(40)44-47-31-11-7-9-13-33(31)62-44)26(19-35(55)56)18-34(48-39)53(43-46-30-10-6-8-12-32(30)61-43)38-23(3)16-28(42(59)60)17-24(38)4/h6-18H,19H2,1-5H3,(H,48,49)(H,55,56)(H,57,58)(H,59,60)/b51-50+.

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-(carboxymethyl)-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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 862.95 g/mol, XLogP of 10.55, 12 rotatable bonds, 4 hydrogen bond donors, and 15 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-(carboxymethyl)-2-pyridinyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 21052310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).