ITB
Summary
| Name: | 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE |
| Synonyms: | 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID |
| Formula: | C14 H9 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 335.289 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide |
| OpenEye OEToolkits | 1.5.0 | 2-(carboxymethyl)-1,3,3-trioxo-naphtho[4,3-d][1,2]thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20) |
| InChIKey | InChI | 1.03 | ZTJGXDGAXGWOGR-UHFFFAOYSA-N |
