About (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 98477799) has the molecular formula C27H20FN3O3S
and a molecular weight of 485.54 g/mol. Its IUPAC name is (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide.
Molecular Properties
| Compound Name | (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide |
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| PubChem CID | 98477799 |
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| Molecular Formula | C27H20FN3O3S |
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| Molecular Weight | 485.54 g/mol |
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| Exact Mass | 485.12 |
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| IUPAC Name | (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide |
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| SMILES | C#Cc1cccc(N(Cc2ccco2)C(=O)/C=C\c2csc(N(C(C)=O)c3ccccc3F)n2)c1 |
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| InChI | InChI=1S/C27H20FN3O3S/c1-3-20-8-6-9-22(16-20)30(17-23-10-7-15-34-23)26(33)14-13-21-18-35-27(29-21)31(19(2)32)25-12-5-4-11-24(25)28/h1,4-16,18H,17H2,2H3/b14-13- |
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| InChIKey | UJXUXKSYULYBDX-YPKPFQOOSA-N |
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| XLogP | 5.79 |
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| TPSA | 66.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.54 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 98477799) is (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide is C#Cc1cccc(N(Cc2ccco2)C(=O)/C=C\c2csc(N(C(C)=O)c3ccccc3F)n2)c1.
What is the InChIKey of (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is UJXUXKSYULYBDX-YPKPFQOOSA-N. The full InChI is InChI=1S/C27H20FN3O3S/c1-3-20-8-6-9-22(16-20)30(17-23-10-7-15-34-23)26(33)14-13-21-18-35-27(29-21)31(19(2)32)25-12-5-4-11-24(25)28/h1,4-16,18H,17H2,2H3/b14-13-.
What are the key properties of (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 485.54 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 98477799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).