About [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate
[2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate (PubChem CID 90068686) has the molecular formula C33H40N4O3S
and a molecular weight of 572.78 g/mol. Its IUPAC name is [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate.
Molecular Properties
| Compound Name | [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate |
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| PubChem CID | 90068686 |
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| Molecular Formula | C33H40N4O3S |
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| Molecular Weight | 572.78 g/mol |
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| Exact Mass | 572.28 |
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| IUPAC Name | [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate |
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| SMILES | CCC(CC)CN(CCOCc1ccccc1)c1ccc(/N=N/c2nc3ccc(OC(=O)CC(C)C)cc3s2)cc1 |
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| InChI | InChI=1S/C33H40N4O3S/c1-5-25(6-2)22-37(18-19-39-23-26-10-8-7-9-11-26)28-14-12-27(13-15-28)35-36-33-34-30-17-16-29(21-31(30)41-33)40-32(38)20-24(3)4/h7-17,21,24-25H,5-6,18-20,22-23H2,1-4H3/b36-35+ |
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| InChIKey | HVUVQVYHUTWWCT-ULDVOPSXSA-N |
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| XLogP | 9.12 |
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| TPSA | 76.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.78 |
| LogP ≤ 5 | 9.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate?
The IUPAC name of [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate (CID 90068686) is [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate.
What is the SMILES notation for [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate?
The canonical SMILES for [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate is CCC(CC)CN(CCOCc1ccccc1)c1ccc(/N=N/c2nc3ccc(OC(=O)CC(C)C)cc3s2)cc1.
What is the InChIKey of [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate?
The InChIKey is HVUVQVYHUTWWCT-ULDVOPSXSA-N. The full InChI is InChI=1S/C33H40N4O3S/c1-5-25(6-2)22-37(18-19-39-23-26-10-8-7-9-11-26)28-14-12-27(13-15-28)35-36-33-34-30-17-16-29(21-31(30)41-33)40-32(38)20-24(3)4/h7-17,21,24-25H,5-6,18-20,22-23H2,1-4H3/b36-35+.
What are the key properties of [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate?
[2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate has a molecular weight of 572.78 g/mol, XLogP of 9.12, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-ethylbutyl(2-phenylmethoxyethyl)amino]phenyl]diazenyl]-1,3-benzothiazol-6-yl] 3-methylbutanoate is sourced from PubChem (CID 90068686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).