KW1
Summary
| Name: | ({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid |
| Formula: | C8 H9 Br N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 309.137 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[(4-bromanyl-5-methyl-1,2-oxazol-3-yl)amino]-2-oxidanylidene-ethyl]sulfanylethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(SCC(O)=O)C(Nc1c(c(C)on1)Br)=O |
| InChI | InChI | 1.03 | InChI=1S/C8H9BrN2O4S/c1-4-7(9)8(11-15-4)10-5(12)2-16-3-6(13)14/h2-3H2,1H3,(H,13,14)(H,10,11,12) |
| InChIKey | InChI | 1.03 | CMJFFJICEDWDAG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(NC(=O)CSCC(O)=O)c1Br |
| SMILES | CACTVS | 3.385 | Cc1onc(NC(=O)CSCC(O)=O)c1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(no1)NC(=O)CSCC(=O)O)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(no1)NC(=O)CSCC(=O)O)Br |
