3H-2-benzofuran-1-one; (E)-3-chloranyl-3-methylsulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid

Systemtic Name: 3H-2-benzofuran-1-one; (E)-3-chloranyl-3-methylsulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid Openeye Name: (E)-2-[2-(benzyloxycarbonylamino)thiazol-4-yl]-3-chloro-3-methylsulfanyl-prop-2-enoic acid; 3H-isobenzofuran-1-one CAS Name: (E)-3-chloro-3-(methylthio)-2-[2-(phenylmethoxycarbonylamino)-4-thiazolyl]-2-propenoic acid; 3H-isobenzofuran-1-one IUPAC Name: 3H-2-benzofuran-1-one; (E)-3-chloro-3-methylsulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid Traditional Name: (E)-2-[2-(benzyloxycarbonylamino)thiazol-4-yl]-3-chloro-3-(methylthio)acrylic acid; phthalide Formula: C23H19ClN2O6S2 MolecularWeight: 518.98976

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Descriptors Computed from Structure

Canonical SMILES:

CSC(=C(C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)C(=O)O)Cl.C1C2=CC=CC=C2C(=O)O1

Isomeric SMILES

CS/C(=C(/C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)\C(=O)O)/Cl.C1C2=CC=CC=C2C(=O)O1

InChI

InChI=1S/C15H13ClN2O4S2.C8H6O2/c1-23-12(16)11(13(19)20)10-8-24-14(17-10)18-15(21)22-7-9-5-3-2-4-6-9;9-8-7-4-2-1-3-6(7)5-10-8/h2-6,8H,7H2,1H3,(H,19,20)(H,17,18,21);1-4H,5H2/b12-11-;