About tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 143224620) has the molecular formula C31H32FN3O5S3
and a molecular weight of 641.81 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
Molecular Properties
| Compound Name | tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate |
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| PubChem CID | 143224620 |
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| Molecular Formula | C31H32FN3O5S3 |
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| Molecular Weight | 641.81 g/mol |
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| Exact Mass | 641.15 |
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| IUPAC Name | tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate |
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| SMILES | CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCN(c2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2ccccc2N=O)cs1 |
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| InChI | InChI=1S/C31H32FN3O5S3/c1-30(2,3)40-28(36)31(4,5)42-29-33-24(20-41-29)18-19-35(43(38,39)27-9-7-6-8-26(27)34-37)25-16-12-22(13-17-25)21-10-14-23(32)15-11-21/h6-17,20H,18-19H2,1-5H3 |
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| InChIKey | DUQZTULRSTZPRB-UHFFFAOYSA-N |
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| XLogP | 8.00 |
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| TPSA | 106.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.81 |
| LogP ≤ 5 | 8.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 143224620) is tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCN(c2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2ccccc2N=O)cs1.
What is the InChIKey of tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is DUQZTULRSTZPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5S3/c1-30(2,3)40-28(36)31(4,5)42-29-33-24(20-41-29)18-19-35(43(38,39)27-9-7-6-8-26(27)34-37)25-16-12-22(13-17-25)21-10-14-23(32)15-11-21/h6-17,20H,18-19H2,1-5H3.
What are the key properties of tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 641.81 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-[4-(4-fluorophenyl)-N-(2-nitrosophenyl)sulfonylanilino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 143224620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).