9GH
Summary
Name: | 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid |
Formula: | C16 H16 I N3 O3 S |
Formal charge: | 0 |
Formula weight: | 457.286 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23) |
InChIKey | InChI | 1.03 | SEBJATZOIHUGAU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3 |
SMILES | CACTVS | 3.385 | CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O |