About (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine
(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine (PubChem CID 123979838) has the molecular formula C23H27ClN4O3S
and a molecular weight of 475.01 g/mol. Its IUPAC name is (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine.
Molecular Properties
| Compound Name | (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine |
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| PubChem CID | 123979838 |
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| Molecular Formula | C23H27ClN4O3S |
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| Molecular Weight | 475.01 g/mol |
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| Exact Mass | 474.15 |
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| IUPAC Name | (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine |
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| SMILES | NCCN1CCCC1.[C-]#[N+]c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1 |
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| InChI | InChI=1S/C17H13ClN2O3S.C6H14N2/c1-19-11-2-4-12(5-3-11)20-10-13(23-17(20)22)6-7-14(21)15-8-9-16(18)24-15;7-3-6-8-4-1-2-5-8/h2-5,8-9,13H,6-7,10H2;1-7H2/t13-;/m0./s1 |
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| InChIKey | LQFYWGSKGDMYBT-ZOWNYOTGSA-N |
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| XLogP | 4.98 |
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| TPSA | 80.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 475.01 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine?
The IUPAC name of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine (CID 123979838) is (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine?
The canonical SMILES for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine is NCCN1CCCC1.[C-]#[N+]c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1.
What is the InChIKey of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine?
The InChIKey is LQFYWGSKGDMYBT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H13ClN2O3S.C6H14N2/c1-19-11-2-4-12(5-3-11)20-10-13(23-17(20)22)6-7-14(21)15-8-9-16(18)24-15;7-3-6-8-4-1-2-5-8/h2-5,8-9,13H,6-7,10H2;1-7H2/t13-;/m0./s1.
What are the key properties of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine?
(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine has a molecular weight of 475.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 123979838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).