About (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine (PubChem CID 90675463) has the molecular formula C19H16N4O2S2
and a molecular weight of 396.50 g/mol. Its IUPAC name is (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine |
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| PubChem CID | 90675463 |
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| Molecular Formula | C19H16N4O2S2 |
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| Molecular Weight | 396.50 g/mol |
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| Exact Mass | 396.07 |
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| IUPAC Name | (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine |
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| SMILES | C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1cccs1 |
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| InChI | InChI=1S/C19H16N4O2S2/c1-2-12-22-18(15-7-9-16(10-8-15)23(24)25)14-27-19(22)21-20-11-3-5-17-6-4-13-26-17/h2-11,13-14H,1,12H2/b5-3+,20-11+,21-19- |
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| InChIKey | RBJJGSARXQRWOC-WPJPUUKJSA-N |
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| XLogP | 4.97 |
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| TPSA | 72.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 396.50 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine (CID 90675463) is (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine is C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1cccs1.
What is the InChIKey of (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine?
The InChIKey is RBJJGSARXQRWOC-WPJPUUKJSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c1-2-12-22-18(15-7-9-16(10-8-15)23(24)25)14-27-19(22)21-20-11-3-5-17-6-4-13-26-17/h2-11,13-14H,1,12H2/b5-3+,20-11+,21-19-.
What are the key properties of (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine?
(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine has a molecular weight of 396.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine is sourced from PubChem (CID 90675463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).