About 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole
2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole (PubChem CID 89184557) has the molecular formula C34H31BrN2O2S
and a molecular weight of 611.61 g/mol. Its IUPAC name is 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole.
Molecular Properties
| Compound Name | 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole |
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| PubChem CID | 89184557 |
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| Molecular Formula | C34H31BrN2O2S |
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| Molecular Weight | 611.61 g/mol |
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| Exact Mass | 610.13 |
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| IUPAC Name | 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole |
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| SMILES | COc1cccc(OC)c1-c1ccc2c(c1)SC(C=C1C=CN(Cc3ccc(CBr)cc3)c3ccccc31)N2C |
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| InChI | InChI=1S/C34H31BrN2O2S/c1-36-29-16-15-26(34-30(38-2)9-6-10-31(34)39-3)19-32(29)40-33(36)20-25-17-18-37(28-8-5-4-7-27(25)28)22-24-13-11-23(21-35)12-14-24/h4-20,33H,21-22H2,1-3H3 |
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| InChIKey | ZXRJJDNLZBJZBY-UHFFFAOYSA-N |
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| XLogP | 8.75 |
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| TPSA | 24.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.61 |
| LogP ≤ 5 | 8.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole?
The IUPAC name of 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole (CID 89184557) is 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole?
The canonical SMILES for 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole is COc1cccc(OC)c1-c1ccc2c(c1)SC(C=C1C=CN(Cc3ccc(CBr)cc3)c3ccccc31)N2C.
What is the InChIKey of 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole?
The InChIKey is ZXRJJDNLZBJZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN2O2S/c1-36-29-16-15-26(34-30(38-2)9-6-10-31(34)39-3)19-32(29)40-33(36)20-25-17-18-37(28-8-5-4-7-27(25)28)22-24-13-11-23(21-35)12-14-24/h4-20,33H,21-22H2,1-3H3.
What are the key properties of 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole?
2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole has a molecular weight of 611.61 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole is sourced from PubChem (CID 89184557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).