752
Summary
| Name: | 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid |
| Formula: | C18 H13 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 411.458 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H13N5O3S2/c24-14(20-17-19-12-7-3-4-8-13(12)28-17)9-27-18-21-15(22-23-18)10-5-1-2-6-11(10)16(25)26/h1-8H,9H2,(H,25,26)(H,19,20,24)(H,21,22,23) |
| InChIKey | InChI | 1.03 | XDAKTDQGVCHONK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1c2[nH]c(SCC(=O)Nc3sc4ccccc4n3)nn2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1c2[nH]c(SCC(=O)Nc3sc4ccccc4n3)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1ccc(c(c1)c2[nH]c(nn2)SCC(=O)Nc3nc4ccccc4s3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1ccc(c(c1)c2[nH]c(nn2)SCC(=O)Nc3nc4ccccc4s3)C(=O)O |
