About 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 4237164) has the molecular formula C25H23ClN4O3S2
and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one |
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| PubChem CID | 4237164 |
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| Molecular Formula | C25H23ClN4O3S2 |
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| Molecular Weight | 527.07 g/mol |
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| Exact Mass | 526.09 |
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| IUPAC Name | 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one |
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| SMILES | CCN1C(=c2sc(=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)n(CC)c2=O)Sc2ccc(OC)cc21 |
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| InChI | InChI=1S/C25H23ClN4O3S2/c1-5-28-18-13-17(33-4)11-12-19(18)34-25(28)21-23(32)29(6-2)24(35-21)20-14(3)27-30(22(20)31)16-9-7-15(26)8-10-16/h7-13H,5-6H2,1-4H3 |
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| InChIKey | BXWMTMQINHDXIE-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 67.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.07 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'} |
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Analyze 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 4237164) is 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=c2sc(=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)n(CC)c2=O)Sc2ccc(OC)cc21.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is BXWMTMQINHDXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S2/c1-5-28-18-13-17(33-4)11-12-19(18)34-25(28)21-23(32)29(6-2)24(35-21)20-14(3)27-30(22(20)31)16-9-7-15(26)8-10-16/h7-13H,5-6H2,1-4H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 527.07 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4237164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).