About N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide
N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 87179407) has the molecular formula C21H26F3N3O3S3
and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide.
Molecular Properties
| Compound Name | N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide |
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| PubChem CID | 87179407 |
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| Molecular Formula | C21H26F3N3O3S3 |
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| Molecular Weight | 521.65 g/mol |
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| Exact Mass | 521.11 |
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| IUPAC Name | N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide |
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| SMILES | COc1ccc(C(F)(F)F)cc1C(=S)/N=c1\sc(C(C)(C)C)cn1CC1CN(S(C)(=O)=O)C1 |
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| InChI | InChI=1S/C21H26F3N3O3S3/c1-20(2,3)17-12-26(9-13-10-27(11-13)33(5,28)29)19(32-17)25-18(31)15-8-14(21(22,23)24)6-7-16(15)30-4/h6-8,12-13H,9-11H2,1-5H3/b25-19- |
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| InChIKey | CARPYXMIHOHZHK-PLRJNAJWSA-N |
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| XLogP | 4.04 |
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| TPSA | 63.90 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.65 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide (CID 87179407) is N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide is COc1ccc(C(F)(F)F)cc1C(=S)/N=c1\sc(C(C)(C)C)cn1CC1CN(S(C)(=O)=O)C1.
What is the InChIKey of N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CARPYXMIHOHZHK-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H26F3N3O3S3/c1-20(2,3)17-12-26(9-13-10-27(11-13)33(5,28)29)19(32-17)25-18(31)15-8-14(21(22,23)24)6-7-16(15)30-4/h6-8,12-13H,9-11H2,1-5H3/b25-19-.
What are the key properties of N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide?
N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 521.65 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 87179407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).