(E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)pent-4-enoic acid

Systemtic Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)pent-4-enoic acid Openeye Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)pent-4-enoic acid CAS Name: (E)-4-(1,3-benzothiazol-2-yl)-5-[3-nitro-4-(2-pyrimidinylthio)phenyl]-4-pentenoic acid IUPAC Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)pent-4-enoic acid Traditional Name: (E)-4-(1,3-benzothiazol-2-yl)-5-[3-nitro-4-(2-pyrimidylthio)phenyl]pent-4-enoic acid Formula: C22H16N4O4S2 MolecularWeight: 464.51684

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=C(C=C3)SC4=NC=CC=N4)[N+](=O)[O-])CCC(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC(=C(C=C3)SC4=NC=CC=N4)[N+](=O)[O-])/CCC(=O)O

InChI

InChI=1S/C22H16N4O4S2/c27-20(28)9-7-15(21-25-16-4-1-2-5-18(16)31-21)12-14-6-8-19(17(13-14)26(29)30)32-22-23-10-3-11-24-22/h1-6,8,10-13H,7,9H2,(H,27,28)/b15-12+