LTI
Summary
| Name: | (5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-carboxamide |
| Formula: | C16 H18 N4 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 362.47 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydro-1,2-thiazole-4-carboxamide |
| OpenEye OEToolkits | 1.9.2 | (5Z)-5-aminocarbonylimino-3-[[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfanyl]-2H-1,2-thiazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(/N=C3\SNC(SC2c1ccccc1CCCC2)=C3C(=O)N)N |
| InChI | InChI | 1.03 | InChI=1S/C16H18N4O2S2/c17-13(21)12-14(19-16(18)22)24-20-15(12)23-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11,20H,2,4,6,8H2,(H2,17,21)(H2,18,22)/b19-14-/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | BLCWVDAFBKECPI-PFMFLNCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)N=C1SNC(=C1C(N)=O)S[C@@H]2CCCCc3ccccc23 |
| SMILES | CACTVS | 3.385 | NC(=O)N=C1SNC(=C1C(N)=O)S[CH]2CCCCc3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CCCC[C@H]2SC3=C(/C(=N/C(=O)N)/SN3)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CCCCC2SC3=C(C(=NC(=O)N)SN3)C(=O)N |
