About [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate
[2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate (PubChem CID 129272384) has the molecular formula C49H45N3O6S6
and a molecular weight of 964.32 g/mol. Its IUPAC name is [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate.
Molecular Properties
| Compound Name | [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate |
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| PubChem CID | 129272384 |
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| Molecular Formula | C49H45N3O6S6 |
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| Molecular Weight | 964.32 g/mol |
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| Exact Mass | 963.16 |
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| IUPAC Name | [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate |
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| SMILES | C=C/C(=N\C=C/C)C(=S)SCc1ccc(C(=O)OCC(CC)(COC(=O)c2ccc(CSC(=S)c3ccccn3)cc2)COC(=O)c2ccc(CSC(=S)c3ccccn3)cc2)cc1 |
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| InChI | InChI=1S/C49H45N3O6S6/c1-4-25-50-40(5-2)46(59)62-28-34-13-19-37(20-14-34)43(53)56-31-49(6-3,32-57-44(54)38-21-15-35(16-22-38)29-63-47(60)41-11-7-9-26-51-41)33-58-45(55)39-23-17-36(18-24-39)30-64-48(61)42-12-8-10-27-52-42/h4-5,7-27H,2,6,28-33H2,1,3H3/b25-4-,50-40+ |
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| InChIKey | OKTAUCNQUHJZAL-IRDBIJSFSA-N |
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| XLogP | 11.68 |
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| TPSA | 117.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 964.32 |
| LogP ≤ 5 | 11.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate?
The IUPAC name of [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate (CID 129272384) is [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate?
The canonical SMILES for [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate is C=C/C(=N\C=C/C)C(=S)SCc1ccc(C(=O)OCC(CC)(COC(=O)c2ccc(CSC(=S)c3ccccn3)cc2)COC(=O)c2ccc(CSC(=S)c3ccccn3)cc2)cc1.
What is the InChIKey of [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate?
The InChIKey is OKTAUCNQUHJZAL-IRDBIJSFSA-N. The full InChI is InChI=1S/C49H45N3O6S6/c1-4-25-50-40(5-2)46(59)62-28-34-13-19-37(20-14-34)43(53)56-31-49(6-3,32-57-44(54)38-21-15-35(16-22-38)29-63-47(60)41-11-7-9-26-51-41)33-58-45(55)39-23-17-36(18-24-39)30-64-48(61)42-12-8-10-27-52-42/h4-5,7-27H,2,6,28-33H2,1,3H3/b25-4-,50-40+.
What are the key properties of [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate?
[2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate has a molecular weight of 964.32 g/mol, XLogP of 11.68, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-[(Z)-prop-1-enyl]iminobut-3-enethioylsulfanylmethyl]benzoyl]oxymethyl]-2-[[4-(pyridine-2-carbothioylsulfanylmethyl)benzoyl]oxymethyl]butyl] 4-(pyridine-2-carbothioylsulfanylmethyl)benzoate is sourced from PubChem (CID 129272384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).