methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate

C46H52N10O6S2 — CID 24849289

About methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate

methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 24849289) has the molecular formula C46H52N10O6S2 and a molecular weight of 905.12 g/mol. Its IUPAC name is methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
• PubChem CID: 24849289
• Molecular Formula: C46H52N10O6S2
• Molecular Weight: 905.12 g/mol
• Exact Mass: 904.35
• IUPAC Name: methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
• SMILES: CCOC(=O)CN(CC(=O)OC)S(=O)(=O)c1ccc2nc(-n3nc(C(C)(C)C)c(C#N)c3/N=N/c3c(C)cc(Nc4c(C)cc(C)cc4C)nc3Nc3c(C)cc(C)cc3C)sc2c1
• InChI: InChI=1S/C46H52N10O6S2/c1-13-62-38(58)24-55(23-37(57)61-12)64(59,60)32-14-15-34-35(21-32)63-45(48-34)56-44(33(22-47)42(54-56)46(9,10)11)53-52-41-31(8)20-36(49-39-27(4)16-25(2)17-28(39)5)50-43(41)51-40-29(6)18-26(3)19-30(40)7/h14-21H,13,23-24H2,1-12H3,(H2,49,50,51)/b53-52+
• InChIKey: WXGOTVFGUQFXNA-KNPAHQFXSA-N
• XLogP: 9.83
• TPSA: 206.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.12
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate?

The IUPAC name of methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate (CID 24849289) is methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate.

What is the SMILES notation for methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate?

The canonical SMILES for methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CC(=O)OC)S(=O)(=O)c1ccc2nc(-n3nc(C(C)(C)C)c(C#N)c3/N=N/c3c(C)cc(Nc4c(C)cc(C)cc4C)nc3Nc3c(C)cc(C)cc3C)sc2c1.

What is the InChIKey of methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate?

The InChIKey is WXGOTVFGUQFXNA-KNPAHQFXSA-N. The full InChI is InChI=1S/C46H52N10O6S2/c1-13-62-38(58)24-55(23-37(57)61-12)64(59,60)32-14-15-34-35(21-32)63-45(48-34)56-44(33(22-47)42(54-56)46(9,10)11)53-52-41-31(8)20-36(49-39-27(4)16-25(2)17-28(39)5)50-43(41)51-40-29(6)18-26(3)19-30(40)7/h14-21H,13,23-24H2,1-12H3,(H2,49,50,51)/b53-52+.

What are the key properties of methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate?

methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 905.12 g/mol, XLogP of 9.83, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 24849289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).