2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid

C37H25N9O7S2 — CID 59294953

IUPAC2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C37H25N9O7S2/c1-20-16-30(39-25-9-5-8-22(17-25)35(47)48)42-33(40-24-11-13-26(14-12-24)55(51,52)53)31(20)43-44-34-27(19-38)32(21-6-3-2-4-7-21)45-46(34)37-41-28-15-10-23(36(49)50)18-29(28)54-37/h2-18H,1H3,(H,47,48)(H,49,50)(H2,39,40,42)(H,51,52,53)/b44-43+
InChIKeyZIBSEBNDICRBEC-VGFSZAGXSA-N
MW771.80 g/mol
LogP8.27
Rot. Bonds11

About 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 59294953) has the molecular formula C37H25N9O7S2 and a molecular weight of 771.80 g/mol. Its IUPAC name is 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID59294953
Molecular FormulaC37H25N9O7S2
Molecular Weight771.80 g/mol
Exact Mass771.13
IUPAC Name2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C37H25N9O7S2/c1-20-16-30(39-25-9-5-8-22(17-25)35(47)48)42-33(40-24-11-13-26(14-12-24)55(51,52)53)31(20)43-44-34-27(19-38)32(21-6-3-2-4-7-21)45-46(34)37-41-28-15-10-23(36(49)50)18-29(28)54-37/h2-18H,1H3,(H,47,48)(H,49,50)(H2,39,40,42)(H,51,52,53)/b44-43+
InChIKeyZIBSEBNDICRBEC-VGFSZAGXSA-N
XLogP8.27
TPSA245.14 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.80
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 59294953) is 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is ZIBSEBNDICRBEC-VGFSZAGXSA-N. The full InChI is InChI=1S/C37H25N9O7S2/c1-20-16-30(39-25-9-5-8-22(17-25)35(47)48)42-33(40-24-11-13-26(14-12-24)55(51,52)53)31(20)43-44-34-27(19-38)32(21-6-3-2-4-7-21)45-46(34)37-41-28-15-10-23(36(49)50)18-29(28)54-37/h2-18H,1H3,(H,47,48)(H,49,50)(H2,39,40,42)(H,51,52,53)/b44-43+.
What are the key properties of 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 771.80 g/mol, XLogP of 8.27, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(3-carboxyanilino)-4-methyl-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 59294953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).