About 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole
2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole (PubChem CID 59297176) has the molecular formula C38H48N2S4
and a molecular weight of 661.08 g/mol. Its IUPAC name is 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole.
Molecular Properties
| Compound Name | 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole |
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| PubChem CID | 59297176 |
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| Molecular Formula | C38H48N2S4 |
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| Molecular Weight | 661.08 g/mol |
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| Exact Mass | 660.27 |
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| IUPAC Name | 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole |
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| SMILES | CCCCCCCCc1cc(C)sc1-c1cnc(-c2ncc(-c3sc(-c4ccc(C)cc4)cc3CCCCCCCC)s2)s1 |
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| InChI | InChI=1S/C38H48N2S4/c1-5-7-9-11-13-15-17-30-23-28(4)41-35(30)33-25-39-37(43-33)38-40-26-34(44-38)36-31(18-16-14-12-10-8-6-2)24-32(42-36)29-21-19-27(3)20-22-29/h19-26H,5-18H2,1-4H3 |
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| InChIKey | OFZZHMZRRIOZFB-UHFFFAOYSA-N |
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| XLogP | 13.81 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 661.08 |
| LogP ≤ 5 | 13.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole?
The IUPAC name of 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole (CID 59297176) is 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole is CCCCCCCCc1cc(C)sc1-c1cnc(-c2ncc(-c3sc(-c4ccc(C)cc4)cc3CCCCCCCC)s2)s1.
What is the InChIKey of 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole?
The InChIKey is OFZZHMZRRIOZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2S4/c1-5-7-9-11-13-15-17-30-23-28(4)41-35(30)33-25-39-37(43-33)38-40-26-34(44-38)36-31(18-16-14-12-10-8-6-2)24-32(42-36)29-21-19-27(3)20-22-29/h19-26H,5-18H2,1-4H3.
What are the key properties of 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole?
2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole has a molecular weight of 661.08 g/mol, XLogP of 13.81, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-methyl-3-octylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[5-(4-methylphenyl)-3-octylthiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 59297176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).