About (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine
(Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine (PubChem CID 70864963) has the molecular formula C18H14Cl2FN5S
and a molecular weight of 422.32 g/mol. Its IUPAC name is (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine.
Molecular Properties
| Compound Name | (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine |
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| PubChem CID | 70864963 |
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| Molecular Formula | C18H14Cl2FN5S |
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| Molecular Weight | 422.32 g/mol |
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| Exact Mass | 421.03 |
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| IUPAC Name | (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine |
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| SMILES | C=NN/C(=C\N)c1sc(-c2ccnc(F)c2)c(N)c1-c1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C18H14Cl2FN5S/c1-24-26-13(8-22)18-15(11-3-2-10(19)7-12(11)20)16(23)17(27-18)9-4-5-25-14(21)6-9/h2-8,26H,1,22-23H2/b13-8- |
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| InChIKey | PZEBBELXEHHIHZ-JYRVWZFOSA-N |
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| XLogP | 4.97 |
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| TPSA | 89.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 422.32 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine?
The IUPAC name of (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine (CID 70864963) is (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine?
The canonical SMILES for (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine is C=NN/C(=C\N)c1sc(-c2ccnc(F)c2)c(N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine?
The InChIKey is PZEBBELXEHHIHZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H14Cl2FN5S/c1-24-26-13(8-22)18-15(11-3-2-10(19)7-12(11)20)16(23)17(27-18)9-4-5-25-14(21)6-9/h2-8,26H,1,22-23H2/b13-8-.
What are the key properties of (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine?
(Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine has a molecular weight of 422.32 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]-N-(methylideneamino)ethene-1,2-diamine is sourced from PubChem (CID 70864963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).