About (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 162660787) has the molecular formula C25H25N5O4S
and a molecular weight of 491.57 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one |
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| PubChem CID | 162660787 |
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| Molecular Formula | C25H25N5O4S |
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| Molecular Weight | 491.57 g/mol |
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| Exact Mass | 491.16 |
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| IUPAC Name | (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one |
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| SMILES | CCCN1C(=O)/C(=C/c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)S/C1=N/c1ccccc1 |
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| InChI | InChI=1S/C25H25N5O4S/c1-3-13-29-24(31)22(35-25(29)27-20-7-5-4-6-8-20)16-19-9-11-21(12-10-19)34-15-14-28-18(2)26-17-23(28)30(32)33/h4-12,16-17H,3,13-15H2,1-2H3/b22-16-,27-25+ |
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| InChIKey | IXUWRBQUBMCMDY-BQDIORIJSA-N |
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| XLogP | 5.19 |
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| TPSA | 102.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.57 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (CID 162660787) is (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?
The InChIKey is IXUWRBQUBMCMDY-BQDIORIJSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-3-13-29-24(31)22(35-25(29)27-20-7-5-4-6-8-20)16-19-9-11-21(12-10-19)34-15-14-28-18(2)26-17-23(28)30(32)33/h4-12,16-17H,3,13-15H2,1-2H3/b22-16-,27-25+.
What are the key properties of (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 491.57 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 162660787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).