About 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate
2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 56602885) has the molecular formula C29H34N4O8S2
and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate |
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| PubChem CID | 56602885 |
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| Molecular Formula | C29H34N4O8S2 |
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| Molecular Weight | 630.75 g/mol |
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| Exact Mass | 630.18 |
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| IUPAC Name | 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)OCCOc2ccc3nc(-n4ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n4)sc3c2)cc1 |
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| InChI | InChI=1S/C29H34N4O8S2/c1-19-8-11-21(12-9-19)43(36,37)39-17-16-38-20-10-13-22-23(18-20)42-25(30-22)32-15-14-24(31-32)33(26(34)40-28(2,3)4)27(35)41-29(5,6)7/h8-15,18H,16-17H2,1-7H3 |
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| InChIKey | CPUYVIQCPKCPQI-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 139.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 630.75 |
| LogP ≤ 5 | 6.25 |
| 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': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate (CID 56602885) is 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc3nc(-n4ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n4)sc3c2)cc1.
What is the InChIKey of 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is CPUYVIQCPKCPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O8S2/c1-19-8-11-21(12-9-19)43(36,37)39-17-16-38-20-10-13-22-23(18-20)42-25(30-22)32-15-14-24(31-32)33(26(34)40-28(2,3)4)27(35)41-29(5,6)7/h8-15,18H,16-17H2,1-7H3.
What are the key properties of 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?
2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 630.75 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 56602885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).