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154140-55-3 ,DL-Luciferin 1-(4,5-dimethoxy-2-nitrophenyl)ethyl ester
C21H19N3O7S2 / 489.52
MFCD07779488
| CAS Number | 154140-55-3 |
| Product Name | DL-Luciferin (firefly) 1-(4,5-dimethoxy-2-nitrophenyl)ethyl ester |
| IUPAC Name | 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate |
| Molecular Formula | C21H19N3O7S2 |
| Molecular Weight | 489.5 g/mol |
| InChI | InChI=1S/C21H19N3O7S2/c1-10(12-7-16(29-2)17(30-3)8-15(12)24(27)28)31-21(26)14-9-32-19(23-14)20-22-13-5-4-11(25)6-18(13)33-20/h4-8,10,14,25H,9H2,1-3H3 |
| InChI Key | KQVRVPOUBLPROI-FMQUCBEESA-N |
| SMILES | CC(C1=CC(=C(C=C1[N+](=O)[O-])OC)OC)OC(=O)C2CSC(=N2)C3=NC4=C(S3)C=C(C=C4)O |
| Canonical SMILES | CC(C1=CC(=C(C=C1[N+](=O)[O-])OC)OC)OC(=O)C2CSC(=C3N=C4C=CC(=O)C=C4S3)N2 |
| Isomeric SMILES | CC(C1=CC(=C(C=C1[N+](=O)[O-])OC)OC)OC(=O)C2CS/C(=C/3\N=C4C=CC(=O)C=C4S3)/N2 |
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