X0B
5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
| Created: | 2013-02-04 |
| Last modified: | 2014-09-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 70 |
| Chiral Atom Count | 0 |
| Bond Count | 75 |
| Aromatic Bond Count | 27 |
Chemical Component Summary | |
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| Name | 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid |
| Formula | C31 H29 N5 O3 S2 |
| Molecular Weight | 583.724 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1nc(sc1CCCOc2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6 |
| SMILES | CACTVS | 3.385 | NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCCC(=NNc5sc6ccccc6n5)c4c3)cc1 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3)cc1 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+ |
| InChIKey | InChI | 1.03 | JKMWZKPAXZBYEH-JWHWKPFMSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL3342187 |
| PubChem | 71297207 |
| ChEMBL | CHEMBL3342187 |
