About 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 118061119) has the molecular formula C25H19N7O4S
and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide |
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| PubChem CID | 118061119 |
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| Molecular Formula | C25H19N7O4S |
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| Molecular Weight | 513.54 g/mol |
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| Exact Mass | 513.12 |
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| IUPAC Name | 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide |
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| SMILES | NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1 |
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| InChI | InChI=1S/C25H19N7O4S/c26-22(33)21-24(37-25(29-21)28-19-10-9-16-3-1-2-4-18(16)11-19)30-23(34)17-7-5-15(6-8-17)12-31-13-20(27-14-31)32(35)36/h1-11,13-14H,12H2,(H2,26,33)(H,28,29)(H,30,34) |
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| InChIKey | UMEDGXJLECGVPB-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 158.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.54 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 118061119) is 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is UMEDGXJLECGVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O4S/c26-22(33)21-24(37-25(29-21)28-19-10-9-16-3-1-2-4-18(16)11-19)30-23(34)17-7-5-15(6-8-17)12-31-13-20(27-14-31)32(35)36/h1-11,13-14H,12H2,(H2,26,33)(H,28,29)(H,30,34).
What are the key properties of 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylamino)-5-[[4-[(4-nitroimidazol-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118061119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).