N-[[2-(1,3-benzothiazol-2-yl)-4-iodanyl-phenyl]carbamothioyl]-3-butoxy-benzamide

Systemtic Name: N-[[2-(1,3-benzothiazol-2-yl)-4-iodanyl-phenyl]carbamothioyl]-3-butoxy-benzamide Openeye Name: N-[[2-(1,3-benzothiazol-2-yl)-4-iodo-phenyl]carbamothioyl]-3-butoxy-benzamide CAS Name: N-[[2-(1,3-benzothiazol-2-yl)-4-iodoanilino]-sulfanylidenemethyl]-3-butoxybenzamide IUPAC Name: N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-butoxybenzamide Traditional Name: N-[[2-(1,3-benzothiazol-2-yl)-4-iodo-phenyl]thiocarbamoyl]-3-butoxy-benzamide Formula: C25H22IN3O2S2 MolecularWeight: 587.49555

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC(=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)I)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCCCOC1=CC=CC(=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)I)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C25H22IN3O2S2/c1-2-3-13-31-18-8-6-7-16(14-18)23(30)29-25(32)28-20-12-11-17(26)15-19(20)24-27-21-9-4-5-10-22(21)33-24/h4-12,14-15H,2-3,13H2,1H3,(H2,28,29,30,32)