2-[[5-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoranyl-3a,7a-dihydro-1H-benzimidazol-2-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoranyl-3a,7a-dihydro-1H-benzimidazol-2-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[5-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-3a,7a-dihydro-1H-benzimidazol-2-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(4-ethoxycarbonyl-1-piperazinyl)-6-fluoro-3a,7a-dihydro-1H-benzimidazol-2-yl]thio]acetic acid IUPAC Name: 2-[[5-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-3a,7a-dihydro-1H-benzimidazol-2-yl]sulfanyl]acetic acid Traditional Name: 2-[[5-(4-carbethoxypiperazino)-6-fluoro-3a,7a-dihydro-1H-benzimidazol-2-yl]thio]acetic acid Formula: C16H21FN4O4S MolecularWeight: 384.425743

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=CC3C(C=C2F)NC(=N3)SCC(=O)O

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=CC3C(C=C2F)NC(=N3)SCC(=O)O

InChI

InChI=1S/C16H21FN4O4S/c1-2-25-16(24)21-5-3-20(4-6-21)13-8-12-11(7-10(13)17)18-15(19-12)26-9-14(22)23/h7-8,11-12H,2-6,9H2,1H3,(H,18,19)(H,22,23)