About (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
(5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 162670190) has the molecular formula C26H27N5O4S
and a molecular weight of 505.60 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one |
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| PubChem CID | 162670190 |
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| Molecular Formula | C26H27N5O4S |
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| Molecular Weight | 505.60 g/mol |
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| Exact Mass | 505.18 |
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| IUPAC Name | (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one |
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| SMILES | CCCCN1C(=O)/C(=C/c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)S/C1=N/c1ccccc1 |
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| InChI | InChI=1S/C26H27N5O4S/c1-3-4-14-30-25(32)23(36-26(30)28-21-8-6-5-7-9-21)17-20-10-12-22(13-11-20)35-16-15-29-19(2)27-18-24(29)31(33)34/h5-13,17-18H,3-4,14-16H2,1-2H3/b23-17-,28-26+ |
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| InChIKey | QXBLGWCPGIHJRC-GBPBPLIESA-N |
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| XLogP | 5.58 |
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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 | 10 |
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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 | 505.60 |
| LogP ≤ 5 | 5.58 |
| 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)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 162670190) is (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C/c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is QXBLGWCPGIHJRC-GBPBPLIESA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-3-4-14-30-25(32)23(36-26(30)28-21-8-6-5-7-9-21)17-20-10-12-22(13-11-20)35-16-15-29-19(2)27-18-24(29)31(33)34/h5-13,17-18H,3-4,14-16H2,1-2H3/b23-17-,28-26+.
What are the key properties of (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 505.60 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 162670190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).