2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C47H52N2O10S2 — CID 153405880

About 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 153405880) has the molecular formula C47H52N2O10S2 and a molecular weight of 869.07 g/mol. Its IUPAC name is 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 153405880
• Molecular Formula: C47H52N2O10S2
• Molecular Weight: 869.07 g/mol
• Exact Mass: 868.31
• IUPAC Name: 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: COCCOCOc1ccc2nc(-c3ccc(/C=C/c4ccc5cc(N(CCOCCOCCOS(=O)(=O)c6ccc(C)cc6)C(=O)OC(C)(C)C)ccc5c4)cc3)sc2c1
• InChI: InChI=1S/C47H52N2O10S2/c1-34-6-19-42(20-7-34)61(51,52)58-29-28-55-27-26-54-23-22-49(46(50)59-47(2,3)4)40-17-16-38-30-36(12-15-39(38)31-40)9-8-35-10-13-37(14-11-35)45-48-43-21-18-41(32-44(43)60-45)57-33-56-25-24-53-5/h6-21,30-32H,22-29,33H2,1-5H3/b9-8+
• InChIKey: OCNDKEMLTSUOQR-CMDGGOBGSA-N
• XLogP: 9.77
• TPSA: 131.95 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.07
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 153405880) is 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is COCCOCOc1ccc2nc(-c3ccc(/C=C/c4ccc5cc(N(CCOCCOCCOS(=O)(=O)c6ccc(C)cc6)C(=O)OC(C)(C)C)ccc5c4)cc3)sc2c1.

What is the InChIKey of 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is OCNDKEMLTSUOQR-CMDGGOBGSA-N. The full InChI is InChI=1S/C47H52N2O10S2/c1-34-6-19-42(20-7-34)61(51,52)58-29-28-55-27-26-54-23-22-49(46(50)59-47(2,3)4)40-17-16-38-30-36(12-15-39(38)31-40)9-8-35-10-13-37(14-11-35)45-48-43-21-18-41(32-44(43)60-45)57-33-56-25-24-53-5/h6-21,30-32H,22-29,33H2,1-5H3/b9-8+.

What are the key properties of 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 869.07 g/mol, XLogP of 9.77, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 153405880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).