5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid

C62H54N12O12S4 — CID 20826323

IUPAC5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1
InChIInChI=1S/C62H54N12O12S4/c1-29-15-31(3)50(32(4)16-29)67-54-51(68-69-55-44(28-63)53(62(8,9)10)70-74(55)61-65-46-14-12-43(27-48(46)88-61)90(85,86)72-41-24-38(58(79)80)21-39(25-41)59(81)82)33(5)19-49(66-54)73(52-34(6)17-30(2)18-35(52)7)60-64-45-13-11-42(26-47(45)87-60)89(83,84)71-40-22-36(56(75)76)20-37(23-40)57(77)78/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/b69-68+
InChIKeyRKZALLYPRKFFPD-UDIGIERUSA-N
MW1287.45 g/mol
LogP13.84
Rot. Bonds18

About 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid

5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid (PubChem CID 20826323) has the molecular formula C62H54N12O12S4 and a molecular weight of 1287.45 g/mol. Its IUPAC name is 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
PubChem CID20826323
Molecular FormulaC62H54N12O12S4
Molecular Weight1287.45 g/mol
Exact Mass1286.29
IUPAC Name5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1
InChIInChI=1S/C62H54N12O12S4/c1-29-15-31(3)50(32(4)16-29)67-54-51(68-69-55-44(28-63)53(62(8,9)10)70-74(55)61-65-46-14-12-43(27-48(46)88-61)90(85,86)72-41-24-38(58(79)80)21-39(25-41)59(81)82)33(5)19-49(66-54)73(52-34(6)17-30(2)18-35(52)7)60-64-45-13-11-42(26-47(45)87-60)89(83,84)71-40-22-36(56(75)76)20-37(23-40)57(77)78/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/b69-68+
InChIKeyRKZALLYPRKFFPD-UDIGIERUSA-N
XLogP13.84
TPSA361.81 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.45
LogP ≤ 513.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid (CID 20826323) is 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid is Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1.
What is the InChIKey of 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is RKZALLYPRKFFPD-UDIGIERUSA-N. The full InChI is InChI=1S/C62H54N12O12S4/c1-29-15-31(3)50(32(4)16-29)67-54-51(68-69-55-44(28-63)53(62(8,9)10)70-74(55)61-65-46-14-12-43(27-48(46)88-61)90(85,86)72-41-24-38(58(79)80)21-39(25-41)59(81)82)33(5)19-49(66-54)73(52-34(6)17-30(2)18-35(52)7)60-64-45-13-11-42(26-47(45)87-60)89(83,84)71-40-22-36(56(75)76)20-37(23-40)57(77)78/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/b69-68+.
What are the key properties of 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 1287.45 g/mol, XLogP of 13.84, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20826323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).