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

C36H25N9O8S3 — CID 59294955

IUPAC3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-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(-c2ccc(SOOO)cc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C36H25N9O8S3/c1-20-17-30(38-23-8-6-7-22(18-23)35(46)47)41-33(39-27-10-3-5-12-29(27)56(49,50)51)31(20)42-43-34-25(19-37)32(21-13-15-24(16-14-21)55-53-52-48)44-45(34)36-40-26-9-2-4-11-28(26)54-36/h2-18,48H,1H3,(H,46,47)(H2,38,39,41)(H,49,50,51)/b43-42+
InChIKeyQSLWTFOAXOWAGL-HBSCQBRPSA-N
MW807.85 g/mol
LogP9.00
Rot. Bonds13

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

3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid (PubChem CID 59294955) has the molecular formula C36H25N9O8S3 and a molecular weight of 807.85 g/mol. Its IUPAC name is 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-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-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid
PubChem CID59294955
Molecular FormulaC36H25N9O8S3
Molecular Weight807.85 g/mol
Exact Mass807.10
IUPAC Name3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-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(-c2ccc(SOOO)cc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C36H25N9O8S3/c1-20-17-30(38-23-8-6-7-22(18-23)35(46)47)41-33(39-27-10-3-5-12-29(27)56(49,50)51)31(20)42-43-34-25(19-37)32(21-13-15-24(16-14-21)55-53-52-48)44-45(34)36-40-26-9-2-4-11-28(26)54-36/h2-18,48H,1H3,(H,46,47)(H2,38,39,41)(H,49,50,51)/b43-42+
InChIKeyQSLWTFOAXOWAGL-HBSCQBRPSA-N
XLogP9.00
TPSA246.53 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.85
LogP ≤ 59.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[4-(trioxidanylsulfanyl)phenyl]pyrazol-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-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid (CID 59294955) is 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-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-[4-(trioxidanylsulfanyl)phenyl]pyrazol-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-[4-(trioxidanylsulfanyl)phenyl]pyrazol-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(-c2ccc(SOOO)cc2)nn1-c1nc2ccccc2s1.
What is the InChIKey of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid?
The InChIKey is QSLWTFOAXOWAGL-HBSCQBRPSA-N. The full InChI is InChI=1S/C36H25N9O8S3/c1-20-17-30(38-23-8-6-7-22(18-23)35(46)47)41-33(39-27-10-3-5-12-29(27)56(49,50)51)31(20)42-43-34-25(19-37)32(21-13-15-24(16-14-21)55-53-52-48)44-45(34)36-40-26-9-2-4-11-28(26)54-36/h2-18,48H,1H3,(H,46,47)(H2,38,39,41)(H,49,50,51)/b43-42+.
What are the key properties of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid?
3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid has a molecular weight of 807.85 g/mol, XLogP of 9.00, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2-sulfoanilino)-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 59294955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).