About 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 175068538) has the molecular formula C28H25BrN4OS
and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
Molecular Properties
| Compound Name | 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one |
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| PubChem CID | 175068538 |
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| Molecular Formula | C28H25BrN4OS |
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| Molecular Weight | 545.51 g/mol |
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| Exact Mass | 544.09 |
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| IUPAC Name | 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one |
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| SMILES | Cc1ccc(N2C(c3ccc(Br)cc3)=CSC2/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 |
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| InChI | InChI=1S/C28H25BrN4OS/c1-19-9-15-23(16-10-19)32-25(21-11-13-22(29)14-12-21)18-35-26(32)17-30-27-20(2)31(3)33(28(27)34)24-7-5-4-6-8-24/h4-18,26H,1-3H3/b30-17+ |
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| InChIKey | YWPCLGPPFUHLHM-OCSSWDANSA-N |
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| XLogP | 6.84 |
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| TPSA | 42.53 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.51 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| 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 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 175068538) is 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(N2C(c3ccc(Br)cc3)=CSC2/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YWPCLGPPFUHLHM-OCSSWDANSA-N. The full InChI is InChI=1S/C28H25BrN4OS/c1-19-9-15-23(16-10-19)32-25(21-11-13-22(29)14-12-21)18-35-26(32)17-30-27-20(2)31(3)33(28(27)34)24-7-5-4-6-8-24/h4-18,26H,1-3H3/b30-17+.
What are the key properties of 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 545.51 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 175068538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).