About tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid
tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid (PubChem CID 87351666) has the molecular formula C25H25ClFN5O5S2
and a molecular weight of 594.09 g/mol. Its IUPAC name is tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid |
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| PubChem CID | 87351666 |
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| Molecular Formula | C25H25ClFN5O5S2 |
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| Molecular Weight | 594.09 g/mol |
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| Exact Mass | 593.10 |
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| IUPAC Name | tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid |
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| SMILES | CC(C)(C)N(C(=O)O)C(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3ccoc3)c2F)c(-c2ccnc(Cl)n2)s1 |
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| InChI | InChI=1S/C25H25ClFN5O5S2/c1-24(2,3)32(23(33)34)25(4,5)21-30-19(20(38-21)17-9-11-28-22(26)29-17)15-7-6-8-16(18(15)27)31-39(35,36)14-10-12-37-13-14/h6-13,31H,1-5H3,(H,33,34) |
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| InChIKey | NFLLGJUIJICWOH-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 138.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.09 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid (CID 87351666) is tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3ccoc3)c2F)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?
The InChIKey is NFLLGJUIJICWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O5S2/c1-24(2,3)32(23(33)34)25(4,5)21-30-19(20(38-21)17-9-11-28-22(26)29-17)15-7-6-8-16(18(15)27)31-39(35,36)14-10-12-37-13-14/h6-13,31H,1-5H3,(H,33,34).
What are the key properties of tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?
tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid has a molecular weight of 594.09 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 87351666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).