(E)-3-(1,3-benzothiazol-2-yl)-4-(6-nitro-1,3-benzodioxol-5-yl)but-3-enoic acid

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(6-nitro-1,3-benzodioxol-5-yl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(6-nitro-1,3-benzodioxol-5-yl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(6-nitro-1,3-benzodioxol-5-yl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(6-nitro-1,3-benzodioxol-5-yl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(6-nitro-1,3-benzodioxol-5-yl)but-3-enoic acid Formula: C18H12N2O6S MolecularWeight: 384.36268

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C(=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C(=C2)/C=C(\CC(=O)O)/C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C18H12N2O6S/c21-17(22)7-11(18-19-12-3-1-2-4-16(12)27-18)5-10-6-14-15(26-9-25-14)8-13(10)20(23)24/h1-6,8H,7,9H2,(H,21,22)/b11-5+