3-[(2E)-5-chloranyl-3-ethyl-6-methoxycarbonyl-2-prop-2-enylidene-benzimidazol-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2E)-5-chloranyl-3-ethyl-6-methoxycarbonyl-2-prop-2-enylidene-benzimidazol-1-yl]propane-1-sulfonic acid Openeye Name: 3-[(2E)-2-allylidene-5-chloro-3-ethyl-6-methoxycarbonyl-benzimidazol-1-yl]propane-1-sulfonic acid CAS Name: 3-[(2E)-5-chloro-3-ethyl-6-methoxycarbonyl-2-prop-2-enylidene-1-benzimidazolyl]-1-propanesulfonic acid IUPAC Name: 3-[(2E)-5-chloro-3-ethyl-6-methoxycarbonyl-2-prop-2-enylidenebenzimidazol-1-yl]propane-1-sulfonic acid Traditional Name: 3-[(2E)-2-allylidene-6-carbomethoxy-5-chloro-3-ethyl-benzimidazol-1-yl]propane-1-sulfonic acid Formula: C17H21ClN2O5S MolecularWeight: 400.87704

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C(=C2)Cl)C(=O)OC)N(C1=CC=C)CCCS(=O)(=O)O

Isomeric SMILES

CCN\1C2=C(C=C(C(=C2)Cl)C(=O)OC)N(/C1=C/C=C)CCCS(=O)(=O)O

InChI

InChI=1S/C17H21ClN2O5S/c1-4-7-16-19(5-2)15-11-13(18)12(17(21)25-3)10-14(15)20(16)8-6-9-26(22,23)24/h4,7,10-11H,1,5-6,8-9H2,2-3H3,(H,22,23,24)/b16-7+