2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

C46H46N12O4S4 — CID 59294966

IUPAC2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(S(N)(=O)=O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(N)(=O)=O)cc3s2)c(C)c1
InChIInChI=1S/C46H46N12O4S4/c1-23-15-25(3)38(26(4)16-23)53-42-39(54-55-43-32(22-47)41(46(8,9)10)56-58(43)45-51-34-14-12-31(66(49,61)62)21-36(34)64-45)27(5)19-37(52-42)57(40-28(6)17-24(2)18-29(40)7)44-50-33-13-11-30(65(48,59)60)20-35(33)63-44/h11-21H,1-10H3,(H,52,53)(H2,48,59,60)(H2,49,61,62)/b55-54+
InChIKeyNULSHZOXOCYBGZ-SBZZGWGOSA-N
MW959.22 g/mol
LogP10.74
Rot. Bonds10

About 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 59294966) has the molecular formula C46H46N12O4S4 and a molecular weight of 959.22 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID59294966
Molecular FormulaC46H46N12O4S4
Molecular Weight959.22 g/mol
Exact Mass958.26
IUPAC Name2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(S(N)(=O)=O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(N)(=O)=O)cc3s2)c(C)c1
InChIInChI=1S/C46H46N12O4S4/c1-23-15-25(3)38(26(4)16-23)53-42-39(54-55-43-32(22-47)41(46(8,9)10)56-58(43)45-51-34-14-12-31(66(49,61)62)21-36(34)64-45)27(5)19-37(52-42)57(40-28(6)17-24(2)18-29(40)7)44-50-33-13-11-30(65(48,59)60)20-35(33)63-44/h11-21H,1-10H3,(H,52,53)(H2,48,59,60)(H2,49,61,62)/b55-54+
InChIKeyNULSHZOXOCYBGZ-SBZZGWGOSA-N
XLogP10.74
TPSA240.59 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.22
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (CID 59294966) is 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(N)(=O)=O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(N)(=O)=O)cc3s2)c(C)c1.
What is the InChIKey of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NULSHZOXOCYBGZ-SBZZGWGOSA-N. The full InChI is InChI=1S/C46H46N12O4S4/c1-23-15-25(3)38(26(4)16-23)53-42-39(54-55-43-32(22-47)41(46(8,9)10)56-58(43)45-51-34-14-12-31(66(49,61)62)21-36(34)64-45)27(5)19-37(52-42)57(40-28(6)17-24(2)18-29(40)7)44-50-33-13-11-30(65(48,59)60)20-35(33)63-44/h11-21H,1-10H3,(H,52,53)(H2,48,59,60)(H2,49,61,62)/b55-54+.
What are the key properties of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 959.22 g/mol, XLogP of 10.74, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 59294966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).