2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid

C48H44N10O4S2 — CID 59409156

IUPAC2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(C(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(C(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C48H44N10O4S2/c1-23-15-25(3)38(26(4)16-23)53-42-39(54-55-43-32(22-49)41(48(8,9)10)56-58(43)47-51-34-14-12-31(45(61)62)21-36(34)64-47)27(5)19-37(52-42)57(40-28(6)17-24(2)18-29(40)7)46-50-33-13-11-30(44(59)60)20-35(33)63-46/h11-21H,1-10H3,(H,52,53)(H,59,60)(H,61,62)/b55-54+
InChIKeyCCSVKYAJKIXDNY-SBZZGWGOSA-N
MW889.08 g/mol
LogP12.84
Rot. Bonds10

About 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 59409156) has the molecular formula C48H44N10O4S2 and a molecular weight of 889.08 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID59409156
Molecular FormulaC48H44N10O4S2
Molecular Weight889.08 g/mol
Exact Mass888.30
IUPAC Name2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(C(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(C(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C48H44N10O4S2/c1-23-15-25(3)38(26(4)16-23)53-42-39(54-55-43-32(22-49)41(48(8,9)10)56-58(43)47-51-34-14-12-31(45(61)62)21-36(34)64-47)27(5)19-37(52-42)57(40-28(6)17-24(2)18-29(40)7)46-50-33-13-11-30(44(59)60)20-35(33)63-46/h11-21H,1-10H3,(H,52,53)(H,59,60)(H,61,62)/b55-54+
InChIKeyCCSVKYAJKIXDNY-SBZZGWGOSA-N
XLogP12.84
TPSA194.87 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.08
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 59409156) is 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid is Cc1cc(C)c(Nc2nc(N(c3nc4ccc(C(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(C(=O)O)cc3s2)c(C)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is CCSVKYAJKIXDNY-SBZZGWGOSA-N. The full InChI is InChI=1S/C48H44N10O4S2/c1-23-15-25(3)38(26(4)16-23)53-42-39(54-55-43-32(22-49)41(48(8,9)10)56-58(43)47-51-34-14-12-31(45(61)62)21-36(34)64-47)27(5)19-37(52-42)57(40-28(6)17-24(2)18-29(40)7)46-50-33-13-11-30(44(59)60)20-35(33)63-46/h11-21H,1-10H3,(H,52,53)(H,59,60)(H,61,62)/b55-54+.
What are the key properties of 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 889.08 g/mol, XLogP of 12.84, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 59409156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).