About N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 144621847) has the molecular formula C25H22ClFN4O2S
and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide.
Molecular Properties
| Compound Name | N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide |
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| PubChem CID | 144621847 |
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| Molecular Formula | C25H22ClFN4O2S |
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| Molecular Weight | 497.00 g/mol |
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| Exact Mass | 496.11 |
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| IUPAC Name | N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide |
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| SMILES | C=Nc1ccccc1/C=N/Cc1cc(NC(=O)c2ccc(N3CCCS3=O)cc2F)ccc1Cl |
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| InChI | InChI=1S/C25H22ClFN4O2S/c1-28-24-6-3-2-5-17(24)15-29-16-18-13-19(7-10-22(18)26)30-25(32)21-9-8-20(14-23(21)27)31-11-4-12-34(31)33/h2-3,5-10,13-15H,1,4,11-12,16H2,(H,30,32)/b29-15+ |
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| InChIKey | CRQDQQXLIGUCLU-WKULSOCRSA-N |
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| XLogP | 5.56 |
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| TPSA | 74.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.00 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide (CID 144621847) is N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide is C=Nc1ccccc1/C=N/Cc1cc(NC(=O)c2ccc(N3CCCS3=O)cc2F)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is CRQDQQXLIGUCLU-WKULSOCRSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-28-24-6-3-2-5-17(24)15-29-16-18-13-19(7-10-22(18)26)30-25(32)21-9-8-20(14-23(21)27)31-11-4-12-34(31)33/h2-3,5-10,13-15H,1,4,11-12,16H2,(H,30,32)/b29-15+.
What are the key properties of N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 497.00 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 144621847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).