1XF
Summary
| Name: | 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid |
| Formula: | C10 H10 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 254.262 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-(2-aminocarbonylsulfanylethanoylamino)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccccc1C(=O)O)CSC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15) |
| InChIKey | InChI | 1.03 | NWUAPELPCMQTDN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)SCC(=O)Nc1ccccc1C(O)=O |
| SMILES | CACTVS | 3.385 | NC(=O)SCC(=O)Nc1ccccc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N |
