About ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate (PubChem CID 76900704) has the molecular formula C24H19FN4O3S4
and a molecular weight of 558.71 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate |
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| PubChem CID | 76900704 |
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| Molecular Formula | C24H19FN4O3S4 |
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| Molecular Weight | 558.71 g/mol |
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| Exact Mass | 558.03 |
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| IUPAC Name | ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate |
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| SMILES | CCOC(=O)CSc1cnc(NC(=O)c2nc(Sc3ccccn3)ccc2Sc2ccc(F)cc2)s1 |
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| InChI | InChI=1S/C24H19FN4O3S4/c1-2-32-20(30)14-33-21-13-27-24(36-21)29-23(31)22-17(34-16-8-6-15(25)7-9-16)10-11-19(28-22)35-18-5-3-4-12-26-18/h3-13H,2,14H2,1H3,(H,27,29,31) |
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| InChIKey | PRFUFAJCNPSTNX-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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| TPSA | 94.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.71 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate (CID 76900704) is ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate is CCOC(=O)CSc1cnc(NC(=O)c2nc(Sc3ccccn3)ccc2Sc2ccc(F)cc2)s1.
What is the InChIKey of ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The InChIKey is PRFUFAJCNPSTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S4/c1-2-32-20(30)14-33-21-13-27-24(36-21)29-23(31)22-17(34-16-8-6-15(25)7-9-16)10-11-19(28-22)35-18-5-3-4-12-26-18/h3-13H,2,14H2,1H3,(H,27,29,31).
What are the key properties of ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate has a molecular weight of 558.71 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate is sourced from PubChem (CID 76900704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).