F32
Summary
| Name: | (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTHIAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-DIOXIDE |
| Formula: | C25 H21 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 503.596 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide |
| OpenEye OEToolkits | 1.5.0 | (5S)-5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3ccccc3n2)Nc4nc5ccccc5s4)C6 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C1C[C@@H](c2ccc(C[C@H](Nc3sc4ccccc4n3)c5[nH]c6ccccc6n5)cc2)[S](=O)(=O)N1 |
| SMILES | CACTVS | 3.341 | O=C1C[CH](c2ccc(C[CH](Nc3sc4ccccc4n3)c5[nH]c6ccccc6n5)cc2)[S](=O)(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)Nc5nc6ccccc6s5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)Nc5nc6ccccc6s5 |
| InChI | InChI | 1.03 | InChI=1S/C25H21N5O3S2/c31-23-14-22(35(32,33)30-23)16-11-9-15(10-12-16)13-20(24-26-17-5-1-2-6-18(17)27-24)29-25-28-19-7-3-4-8-21(19)34-25/h1-12,20,22H,13-14H2,(H,26,27)(H,28,29)(H,30,31)/t20-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | CQVSNNWJZWEETM-UNMCSNQZSA-N |
