HNJ
Summary
| Name: | 3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione |
| Synonyms: | (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester |
| Formula: | C17 H17 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 327.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione |
| OpenEye OEToolkits | 2.0.6 | 1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4 |
| InChI | InChI | 1.03 | InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19) |
| InChIKey | InChI | 1.03 | LONXCUOJVJLTIP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14 |
| SMILES | CACTVS | 3.385 | O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4 |
