About N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 172645887) has the molecular formula C26H20N4O4S2
and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
Molecular Properties
| Compound Name | N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide |
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| PubChem CID | 172645887 |
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| Molecular Formula | C26H20N4O4S2 |
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| Molecular Weight | 516.60 g/mol |
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| Exact Mass | 516.09 |
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| IUPAC Name | N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide |
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| SMILES | CCN1c2ccccc2Sc2cc(NC(=O)C=c3[nH]c(=O)c(=Cc4ccc([N+](=O)[O-])cc4)s3)ccc21 |
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| InChI | InChI=1S/C26H20N4O4S2/c1-2-29-19-5-3-4-6-21(19)35-22-14-17(9-12-20(22)29)27-24(31)15-25-28-26(32)23(36-25)13-16-7-10-18(11-8-16)30(33)34/h3-15H,2H2,1H3,(H,27,31)(H,28,32) |
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| InChIKey | FJNLSWJSVSUASR-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 108.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.60 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 172645887) is N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCN1c2ccccc2Sc2cc(NC(=O)C=c3[nH]c(=O)c(=Cc4ccc([N+](=O)[O-])cc4)s3)ccc21.
What is the InChIKey of N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is FJNLSWJSVSUASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S2/c1-2-29-19-5-3-4-6-21(19)35-22-14-17(9-12-20(22)29)27-24(31)15-25-28-26(32)23(36-25)13-16-7-10-18(11-8-16)30(33)34/h3-15H,2H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 516.60 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-ethylphenothiazin-3-yl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 172645887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).