About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 2439306) has the molecular formula C22H21ClFNO5S
and a molecular weight of 465.93 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
Molecular Properties
| Compound Name | [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate |
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| PubChem CID | 2439306 |
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| Molecular Formula | C22H21ClFNO5S |
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| Molecular Weight | 465.93 g/mol |
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| Exact Mass | 465.08 |
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| IUPAC Name | [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate |
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| SMILES | CN(C(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 |
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| InChI | InChI=1S/C22H21ClFNO5S/c1-25(19-10-11-31(28,29)14-19)21(26)13-30-22(27)20(16-4-8-18(24)9-5-16)12-15-2-6-17(23)7-3-15/h2-9,12,19H,10-11,13-14H2,1H3/b20-12+/t19-/m0/s1 |
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| InChIKey | UAYIFXBHKJCJEP-GUBFPNNNSA-N |
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| XLogP | 3.21 |
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| TPSA | 80.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 465.93 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (CID 2439306) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is CN(C(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is UAYIFXBHKJCJEP-GUBFPNNNSA-N. The full InChI is InChI=1S/C22H21ClFNO5S/c1-25(19-10-11-31(28,29)14-19)21(26)13-30-22(27)20(16-4-8-18(24)9-5-16)12-15-2-6-17(23)7-3-15/h2-9,12,19H,10-11,13-14H2,1H3/b20-12+/t19-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 465.93 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2439306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).