5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-ethoxycarbonyl-1,3-benzodioxole-2-carboxylic acid

Systemtic Name: 5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-ethoxycarbonyl-1,3-benzodioxole-2-carboxylic acid Openeye Name: 5-[[2-(4-bromophenyl)-4-methyl-thiazol-5-yl]methylsulfanyl]-2-ethoxycarbonyl-1,3-benzodioxole-2-carboxylic acid CAS Name: 5-[[2-(4-bromophenyl)-4-methyl-5-thiazolyl]methylthio]-2-ethoxycarbonyl-1,3-benzodioxole-2-carboxylic acid IUPAC Name: 5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-ethoxycarbonyl-1,3-benzodioxole-2-carboxylic acid Traditional Name: 5-[[2-(4-bromophenyl)-4-methyl-thiazol-5-yl]methylthio]-2-carbethoxy-1,3-benzodioxole-2-carboxylic acid Formula: C22H18BrNO6S2 MolecularWeight: 536.41542

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(OC2=C(O1)C=C(C=C2)SCC3=C(N=C(S3)C4=CC=C(C=C4)Br)C)C(=O)O

Isomeric SMILES

CCOC(=O)C1(OC2=C(O1)C=C(C=C2)SCC3=C(N=C(S3)C4=CC=C(C=C4)Br)C)C(=O)O

InChI

InChI=1S/C22H18BrNO6S2/c1-3-28-21(27)22(20(25)26)29-16-9-8-15(10-17(16)30-22)31-11-18-12(2)24-19(32-18)13-4-6-14(23)7-5-13/h4-10H,3,11H2,1-2H3,(H,25,26)