About 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine
4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 9498727) has the molecular formula C30H26N4S2
and a molecular weight of 506.70 g/mol. Its IUPAC name is 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine |
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| PubChem CID | 9498727 |
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| Molecular Formula | C30H26N4S2 |
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| Molecular Weight | 506.70 g/mol |
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| Exact Mass | 506.16 |
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| IUPAC Name | 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine |
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| SMILES | C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(/N=c2\scc(-c3ccccc3)n2CC=C)cc1 |
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| InChI | InChI=1S/C30H26N4S2/c1-3-19-33-27(23-11-7-5-8-12-23)21-35-29(33)31-25-15-17-26(18-16-25)32-30-34(20-4-2)28(22-36-30)24-13-9-6-10-14-24/h3-18,21-22H,1-2,19-20H2/b31-29-,32-30- |
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| InChIKey | XVERWOFZUYTJKC-SZDCHMHBSA-N |
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| XLogP | 7.58 |
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| TPSA | 34.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 506.70 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine (CID 9498727) is 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(/N=c2\scc(-c3ccccc3)n2CC=C)cc1.
What is the InChIKey of 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is XVERWOFZUYTJKC-SZDCHMHBSA-N. The full InChI is InChI=1S/C30H26N4S2/c1-3-19-33-27(23-11-7-5-8-12-23)21-35-29(33)31-25-15-17-26(18-16-25)32-30-34(20-4-2)28(22-36-30)24-13-9-6-10-14-24/h3-18,21-22H,1-2,19-20H2/b31-29-,32-30-.
What are the key properties of 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine?
4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 506.70 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 9498727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).