H1I
N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide
| Created: | 2013-01-22 |
| Last modified: | 2014-09-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 71 |
| Chiral Atom Count | 0 |
| Bond Count | 75 |
| Aromatic Bond Count | 27 |
Chemical Component Summary | |
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| Name | N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide |
| Systematic Name (OpenEye OEToolkits) | N-[3-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methyl-carbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenyl-hexanamide |
| Formula | C31 H30 N4 O4 S2 |
| Molecular Weight | 586.724 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C(=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5 |
| SMILES | CACTVS | 3.385 | CC(=NNc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=NNc1nc2ccccc2s1)c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5 |
| Canonical SMILES | CACTVS | 3.385 | C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | C/C(=N\Nc1nc2ccccc2s1)/c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-16-8-9-17-29(26)40-31)27-19-20-28(39-27)24-14-10-15-25(21-24)41(37,38)35-30(36)18-7-3-6-13-23-11-4-2-5-12-23/h2,4-5,8-12,14-17,19-21H,3,6-7,13,18H2,1H3,(H,32,34)(H,35,36)/b33-22+ |
| InChIKey | InChI | 1.03 | ZGVBPNIFKPDHBC-STKMKYKTSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL3400496 |
| PubChem | 71297208 |
| ChEMBL | CHEMBL3400496 |
