3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid

C36H25N9O5S2 — CID 88579020

IUPAC3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccccc2S(=O)(=O)O)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C36H25N9O5S2/c1-21-18-30(38-24-13-9-12-23(19-24)35(46)47)41-33(39-27-15-6-8-17-29(27)52(48,49)50)31(21)42-43-34-25(20-37)32(22-10-3-2-4-11-22)44-45(34)36-40-26-14-5-7-16-28(26)51-36/h2-19H,1H3,(H,46,47)(H2,38,39,41)(H,48,49,50)/b43-42+
InChIKeyVUDIPBVATQTYRE-HBSCQBRPSA-N
MW727.79 g/mol
LogP8.57
Rot. Bonds10

About 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid

3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid (PubChem CID 88579020) has the molecular formula C36H25N9O5S2 and a molecular weight of 727.79 g/mol. Its IUPAC name is 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid
PubChem CID88579020
Molecular FormulaC36H25N9O5S2
Molecular Weight727.79 g/mol
Exact Mass727.14
IUPAC Name3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccccc2S(=O)(=O)O)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C36H25N9O5S2/c1-21-18-30(38-24-13-9-12-23(19-24)35(46)47)41-33(39-27-15-6-8-17-29(27)52(48,49)50)31(21)42-43-34-25(20-37)32(22-10-3-2-4-11-22)44-45(34)36-40-26-14-5-7-16-28(26)51-36/h2-19H,1H3,(H,46,47)(H2,38,39,41)(H,48,49,50)/b43-42+
InChIKeyVUDIPBVATQTYRE-HBSCQBRPSA-N
XLogP8.57
TPSA207.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.79
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid (CID 88579020) is 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccccc2S(=O)(=O)O)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccccc2s1.
What is the InChIKey of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid?
The InChIKey is VUDIPBVATQTYRE-HBSCQBRPSA-N. The full InChI is InChI=1S/C36H25N9O5S2/c1-21-18-30(38-24-13-9-12-23(19-24)35(46)47)41-33(39-27-15-6-8-17-29(27)52(48,49)50)31(21)42-43-34-25(20-37)32(22-10-3-2-4-11-22)44-45(34)36-40-26-14-5-7-16-28(26)51-36/h2-19H,1H3,(H,46,47)(H2,38,39,41)(H,48,49,50)/b43-42+.
What are the key properties of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid?
3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid has a molecular weight of 727.79 g/mol, XLogP of 8.57, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 88579020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).