About N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine
N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine (PubChem CID 177357334) has the molecular formula C27H22ClFN4OS2
and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine |
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| PubChem CID | 177357334 |
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| Molecular Formula | C27H22ClFN4OS2 |
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| Molecular Weight | 537.09 g/mol |
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| Exact Mass | 536.09 |
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| IUPAC Name | N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine |
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| SMILES | CC(C)c1ccc(-c2cc(-c3ccoc3)c(Nc3cc(F)c(SNc4nccs4)cc3Cl)cn2)cc1 |
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| InChI | InChI=1S/C27H22ClFN4OS2/c1-16(2)17-3-5-18(6-4-17)23-11-20(19-7-9-34-15-19)25(14-31-23)32-24-13-22(29)26(12-21(24)28)36-33-27-30-8-10-35-27/h3-16,32H,1-2H3,(H,30,33) |
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| InChIKey | IYGRZWAUARYLRU-UHFFFAOYSA-N |
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| XLogP | 9.24 |
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| TPSA | 62.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 537.09 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine (CID 177357334) is N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine is CC(C)c1ccc(-c2cc(-c3ccoc3)c(Nc3cc(F)c(SNc4nccs4)cc3Cl)cn2)cc1.
What is the InChIKey of N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine?
The InChIKey is IYGRZWAUARYLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4OS2/c1-16(2)17-3-5-18(6-4-17)23-11-20(19-7-9-34-15-19)25(14-31-23)32-24-13-22(29)26(12-21(24)28)36-33-27-30-8-10-35-27/h3-16,32H,1-2H3,(H,30,33).
What are the key properties of N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine?
N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine has a molecular weight of 537.09 g/mol, XLogP of 9.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-propan-2-ylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 177357334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).