About benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium
benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium (PubChem CID 102051059) has the molecular formula C24H30N3O2S+
and a molecular weight of 424.59 g/mol. Its IUPAC name is benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium.
Molecular Properties
| Compound Name | benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium |
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| PubChem CID | 102051059 |
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| Molecular Formula | C24H30N3O2S+ |
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| Molecular Weight | 424.59 g/mol |
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| Exact Mass | 424.21 |
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| IUPAC Name | benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium |
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| SMILES | COc1ccc(-n2c(C(C)(C)C)cs/c2=N\[C@@H](C)/C(O)=[NH+]/Cc2ccccc2)cc1 |
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| InChI | InChI=1S/C24H29N3O2S/c1-17(22(28)25-15-18-9-7-6-8-10-18)26-23-27(21(16-30-23)24(2,3)4)19-11-13-20(29-5)14-12-19/h6-14,16-17H,15H2,1-5H3,(H,25,28)/p+1/b26-23-/t17-/m0/s1 |
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| InChIKey | YSOPQUCATSWPMO-LTHSRMNQSA-O |
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| XLogP | 3.37 |
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| TPSA | 60.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 424.59 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium?
The IUPAC name of benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium (CID 102051059) is benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium.
What is the SMILES notation for benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium?
The canonical SMILES for benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium is COc1ccc(-n2c(C(C)(C)C)cs/c2=N\[C@@H](C)/C(O)=[NH+]/Cc2ccccc2)cc1.
What is the InChIKey of benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium?
The InChIKey is YSOPQUCATSWPMO-LTHSRMNQSA-O. The full InChI is InChI=1S/C24H29N3O2S/c1-17(22(28)25-15-18-9-7-6-8-10-18)26-23-27(21(16-30-23)24(2,3)4)19-11-13-20(29-5)14-12-19/h6-14,16-17H,15H2,1-5H3,(H,25,28)/p+1/b26-23-/t17-/m0/s1.
What are the key properties of benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium?
benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium has a molecular weight of 424.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-2-[[4-tert-butyl-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1-hydroxypropylidene]azanium is sourced from PubChem (CID 102051059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).