About [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate
[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate (PubChem CID 129292420) has the molecular formula C38H41NO6S2
and a molecular weight of 671.88 g/mol. Its IUPAC name is [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate |
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| PubChem CID | 129292420 |
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| Molecular Formula | C38H41NO6S2 |
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| Molecular Weight | 671.88 g/mol |
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| Exact Mass | 671.24 |
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| IUPAC Name | [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate |
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| SMILES | CCCc1ccc(-c2ccc(-c3nc4c(OC(=O)C5CCC(C(C)=O)CC5)ccc(OC(=O)C5CCC(C(C)=O)CC5)c4s3)cc2)s1 |
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| InChI | InChI=1S/C38H41NO6S2/c1-4-5-30-18-21-33(46-30)26-10-12-27(13-11-26)36-39-34-31(44-37(42)28-14-6-24(7-15-28)22(2)40)19-20-32(35(34)47-36)45-38(43)29-16-8-25(9-17-29)23(3)41/h10-13,18-21,24-25,28-29H,4-9,14-17H2,1-3H3 |
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| InChIKey | WCRVXCDHBFXOSC-UHFFFAOYSA-N |
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| XLogP | 9.25 |
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| TPSA | 99.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 671.88 |
| LogP ≤ 5 | 9.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate?
The IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate (CID 129292420) is [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate.
What is the SMILES notation for [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate?
The canonical SMILES for [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate is CCCc1ccc(-c2ccc(-c3nc4c(OC(=O)C5CCC(C(C)=O)CC5)ccc(OC(=O)C5CCC(C(C)=O)CC5)c4s3)cc2)s1.
What is the InChIKey of [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate?
The InChIKey is WCRVXCDHBFXOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO6S2/c1-4-5-30-18-21-33(46-30)26-10-12-27(13-11-26)36-39-34-31(44-37(42)28-14-6-24(7-15-28)22(2)40)19-20-32(35(34)47-36)45-38(43)29-16-8-25(9-17-29)23(3)41/h10-13,18-21,24-25,28-29H,4-9,14-17H2,1-3H3.
What are the key properties of [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate?
[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate has a molecular weight of 671.88 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(5-propylthiophen-2-yl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate is sourced from PubChem (CID 129292420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).