About benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate
benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 53318950) has the molecular formula C30H25FN4O5S
and a molecular weight of 572.62 g/mol. Its IUPAC name is benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate |
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| PubChem CID | 53318950 |
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| Molecular Formula | C30H25FN4O5S |
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| Molecular Weight | 572.62 g/mol |
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| Exact Mass | 572.15 |
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| IUPAC Name | benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate |
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| SMILES | O=C(CNC(=O)OCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 |
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| InChI | InChI=1S/C30H25FN4O5S/c31-22-8-4-9-24(16-22)34-29-35(18-25-10-5-15-39-25)28(37)27(41-29)21-11-13-23(14-12-21)33-26(36)17-32-30(38)40-19-20-6-2-1-3-7-20/h1-16,27H,17-19H2,(H,32,38)(H,33,36)/b34-29- |
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| InChIKey | MGLWDHQYAOYULU-BNIPGBBVSA-N |
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| XLogP | 5.79 |
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| TPSA | 113.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.62 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate (CID 53318950) is benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is MGLWDHQYAOYULU-BNIPGBBVSA-N. The full InChI is InChI=1S/C30H25FN4O5S/c31-22-8-4-9-24(16-22)34-29-35(18-25-10-5-15-39-25)28(37)27(41-29)21-11-13-23(14-12-21)33-26(36)17-32-30(38)40-19-20-6-2-1-3-7-20/h1-16,27H,17-19H2,(H,32,38)(H,33,36)/b34-29-.
What are the key properties of benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 572.62 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 53318950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).