UDR
Summary
| Name: | (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate |
| Synonyms: | S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methox y-3-methylbenzenecarbothioate |
| Formula: | C27 H29 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 507.601 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate |
| OpenEye OEToolkits | 1.6.1 | S-methyl 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methyl-benzenecarbothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(SC)c1c(OC)c(cc(c1)C(\c3cc2c(OC(=O)N2C)c(c3)C)=C/CCCc4nnc(o4)C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1c(C)cc(cc1C(=O)SC)\C(=C/CCCc2oc(C)nn2)c3cc(C)c4OC(=O)N(C)c4c3 |
| SMILES | CACTVS | 3.352 | COc1c(C)cc(cc1C(=O)SC)C(=CCCCc2oc(C)nn2)c3cc(C)c4OC(=O)N(C)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(cc2c1OC(=O)N2C)/C(=C/CCCc3nnc(o3)C)/c4cc(c(c(c4)C(=O)SC)OC)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(cc2c1OC(=O)N2C)C(=CCCCc3nnc(o3)C)c4cc(c(c(c4)C(=O)SC)OC)C |
| InChI | InChI | 1.03 | InChI=1S/C27H29N3O5S/c1-15-11-18(13-21(24(15)33-5)26(31)36-6)20(9-7-8-10-23-29-28-17(3)34-23)19-12-16(2)25-22(14-19)30(4)27(32)35-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+ |
| InChIKey | InChI | 1.03 | OIXOQSQILWVOGS-AWQFTUOYSA-N |
