About N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide
N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 25420594) has the molecular formula C22H25ClN4O4S2
and a molecular weight of 509.05 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide.
Molecular Properties
| Compound Name | N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide |
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| PubChem CID | 25420594 |
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| Molecular Formula | C22H25ClN4O4S2 |
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| Molecular Weight | 509.05 g/mol |
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| Exact Mass | 508.10 |
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| IUPAC Name | N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide |
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| SMILES | CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 |
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| InChI | InChI=1S/C22H25ClN4O4S2/c1-4-11-27-21(29)19(14-20(28)24-16-8-5-7-15(23)12-16)32-22(27)25-17-9-6-10-18(13-17)33(30,31)26(2)3/h5-10,12-13,19H,4,11,14H2,1-3H3,(H,24,28)/b25-22-/t19-/m0/s1 |
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| InChIKey | BKDHMPHWHYWXLB-NWIBBQCFSA-N |
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| XLogP | 3.96 |
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| TPSA | 99.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.05 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide (CID 25420594) is N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide is CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is BKDHMPHWHYWXLB-NWIBBQCFSA-N. The full InChI is InChI=1S/C22H25ClN4O4S2/c1-4-11-27-21(29)19(14-20(28)24-16-8-5-7-15(23)12-16)32-22(27)25-17-9-6-10-18(13-17)33(30,31)26(2)3/h5-10,12-13,19H,4,11,14H2,1-3H3,(H,24,28)/b25-22-/t19-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide?
N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 509.05 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 25420594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).