SKL
2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
Created: | 2022-07-07 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 43 |
Chiral Atom Count | 0 |
Bond Count | 46 |
Aromatic Bond Count | 22 |
Chemical Component Summary | |
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Name | 2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide |
Systematic Name (OpenEye OEToolkits) | 2-chloranyl-~{N}-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitro-benzamide |
Formula | C21 H14 Cl N3 O4 |
Molecular Weight | 407.807 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1cc(c(Cl)cc1)C(=O)Nc1ccc(cc1)c1nc2cc(C)ccc2o1 |
SMILES | CACTVS | 3.385 | Cc1ccc2oc(nc2c1)c3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)nc(o2)c3ccc(cc3)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-] |
Canonical SMILES | CACTVS | 3.385 | Cc1ccc2oc(nc2c1)c3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)nc(o2)c3ccc(cc3)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-] |
InChI | InChI | 1.06 | InChI=1S/C21H14ClN3O4/c1-12-2-9-19-18(10-12)24-21(29-19)13-3-5-14(6-4-13)23-20(26)16-11-15(25(27)28)7-8-17(16)22/h2-11H,1H3,(H,23,26) |
InChIKey | InChI | 1.06 | QOGCYSGDLXDRAI-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 23963137 |