3-[2-(1,3-benzothiazol-2-yl)-9-(2-carboxyethyl)-7-isothiocyanato-fluoren-9-yl]propanoic acid

Systemtic Name: 3-[2-(1,3-benzothiazol-2-yl)-9-(2-carboxyethyl)-7-isothiocyanato-fluoren-9-yl]propanoic acid Openeye Name: 3-[2-(1,3-benzothiazol-2-yl)-9-(2-carboxyethyl)-7-isothiocyanato-fluoren-9-yl]propanoic acid CAS Name: 3-[2-(1,3-benzothiazol-2-yl)-9-(2-carboxyethyl)-7-isothiocyanato-9-fluorenyl]propanoic acid IUPAC Name: 3-[2-(1,3-benzothiazol-2-yl)-9-(2-carboxyethyl)-7-isothiocyanatofluoren-9-yl]propanoic acid Traditional Name: 3-[2-(1,3-benzothiazol-2-yl)-9-(2-carboxyethyl)-7-isothiocyanato-fluoren-9-yl]propionic acid Formula: C27H20N2O4S2 MolecularWeight: 500.5887

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C=C3)C5=C(C4(CCC(=O)O)CCC(=O)O)C=C(C=C5)N=C=S

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C=C3)C5=C(C4(CCC(=O)O)CCC(=O)O)C=C(C=C5)N=C=S

InChI

InChI=1S/C27H20N2O4S2/c30-24(31)9-11-27(12-10-25(32)33)20-13-16(26-29-22-3-1-2-4-23(22)35-26)5-7-18(20)19-8-6-17(28-15-34)14-21(19)27/h1-8,13-14H,9-12H2,(H,30,31)(H,32,33)