About methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one
methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one (PubChem CID 145374132) has the molecular formula C22H31NO3S2
and a molecular weight of 421.63 g/mol. Its IUPAC name is methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one.
Molecular Properties
| Compound Name | methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one |
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| PubChem CID | 145374132 |
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| Molecular Formula | C22H31NO3S2 |
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| Molecular Weight | 421.63 g/mol |
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| Exact Mass | 421.17 |
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| IUPAC Name | methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one |
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| SMILES | C/C=C\CCCC(=O)OC.CSc1ncc(CCCC/C=C2\CC=CC2=O)s1 |
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| InChI | InChI=1S/C14H17NOS2.C8H14O2/c1-17-14-15-10-12(18-14)8-4-2-3-6-11-7-5-9-13(11)16;1-3-4-5-6-7-8(9)10-2/h5-6,9-10H,2-4,7-8H2,1H3;3-4H,5-7H2,1-2H3/b11-6+;4-3- |
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| InChIKey | JSYHROYRACSLEW-LYLVKYHESA-N |
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| XLogP | 5.94 |
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| TPSA | 56.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 421.63 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one?
The IUPAC name of methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one (CID 145374132) is methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one.
What is the SMILES notation for methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one?
The canonical SMILES for methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one is C/C=C\CCCC(=O)OC.CSc1ncc(CCCC/C=C2\CC=CC2=O)s1.
What is the InChIKey of methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one?
The InChIKey is JSYHROYRACSLEW-LYLVKYHESA-N. The full InChI is InChI=1S/C14H17NOS2.C8H14O2/c1-17-14-15-10-12(18-14)8-4-2-3-6-11-7-5-9-13(11)16;1-3-4-5-6-7-8(9)10-2/h5-6,9-10H,2-4,7-8H2,1H3;3-4H,5-7H2,1-2H3/b11-6+;4-3-.
What are the key properties of methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one?
methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one has a molecular weight of 421.63 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 145374132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).