About 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2747650) has the molecular formula C22H19ClN2O3S3
and a molecular weight of 491.06 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 2747650 |
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| Molecular Formula | C22H19ClN2O3S3 |
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| Molecular Weight | 491.06 g/mol |
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| Exact Mass | 490.02 |
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| IUPAC Name | 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1C(=Cc2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1Cl |
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| InChI | InChI=1S/C22H19ClN2O3S3/c23-16-8-4-5-9-17(16)24-21(26)20(31-22(24)29)13-14-10-11-19(18(12-14)25(27)28)30-15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7H2 |
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| InChIKey | MLRIJSGMROEQAG-UHFFFAOYSA-N |
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| XLogP | 7.08 |
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| TPSA | 63.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.06 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2747650) is 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MLRIJSGMROEQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S3/c23-16-8-4-5-9-17(16)24-21(26)20(31-22(24)29)13-14-10-11-19(18(12-14)25(27)28)30-15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7H2.
What are the key properties of 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.06 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2747650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).