About (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine
(E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine (PubChem CID 177486645) has the molecular formula C21H14Br2N4S2
and a molecular weight of 546.31 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine.
Molecular Properties
| Compound Name | (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine |
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| PubChem CID | 177486645 |
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| Molecular Formula | C21H14Br2N4S2 |
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| Molecular Weight | 546.31 g/mol |
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| Exact Mass | 543.90 |
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| IUPAC Name | (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine |
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| SMILES | Brc1ccc(/C=N/c2ncc(Cc3cnc(/N=C/c4ccc(Br)cc4)s3)s2)cc1 |
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| InChI | InChI=1S/C21H14Br2N4S2/c22-16-5-1-14(2-6-16)10-24-20-26-12-18(28-20)9-19-13-27-21(29-19)25-11-15-3-7-17(23)8-4-15/h1-8,10-13H,9H2/b24-10+,25-11+ |
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| InChIKey | YXPSPBPUGUHBOC-JTZQCBLNSA-N |
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| XLogP | 7.22 |
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| TPSA | 50.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.31 |
| LogP ≤ 5 | 7.22 |
| 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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Analyze (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine?
The IUPAC name of (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine (CID 177486645) is (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine.
What is the SMILES notation for (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine?
The canonical SMILES for (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine is Brc1ccc(/C=N/c2ncc(Cc3cnc(/N=C/c4ccc(Br)cc4)s3)s2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine?
The InChIKey is YXPSPBPUGUHBOC-JTZQCBLNSA-N. The full InChI is InChI=1S/C21H14Br2N4S2/c22-16-5-1-14(2-6-16)10-24-20-26-12-18(28-20)9-19-13-27-21(29-19)25-11-15-3-7-17(23)8-4-15/h1-8,10-13H,9H2/b24-10+,25-11+.
What are the key properties of (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine?
(E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine has a molecular weight of 546.31 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-N-[5-[[2-[(E)-(4-bromophenyl)methylideneamino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]methanimine is sourced from PubChem (CID 177486645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).