3-[[3-(2-bromoethyloxy)-4-chloranyl-1-oxidanylidene-isochromen-7-yl]carbamothioylamino]benzoic acid

Systemtic Name: 3-[[3-(2-bromoethyloxy)-4-chloranyl-1-oxidanylidene-isochromen-7-yl]carbamothioylamino]benzoic acid Openeye Name: 3-[[3-(2-bromoethoxy)-4-chloro-1-oxo-isochromen-7-yl]carbamothioylamino]benzoic acid CAS Name: 3-[[[[3-(2-bromoethoxy)-4-chloro-1-oxo-2-benzopyran-7-yl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[[3-(2-bromoethoxy)-4-chloro-1-oxoisochromen-7-yl]carbamothioylamino]benzoic acid Traditional Name: 3-[[3-(2-bromoethoxy)-4-chloro-1-keto-isochromen-7-yl]thiocarbamoylamino]benzoic acid Formula: C19H14BrClN2O5S MolecularWeight: 497.74686

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=S)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCBr)Cl)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=S)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCBr)Cl)C(=O)O

InChI

InChI=1S/C19H14BrClN2O5S/c20-6-7-27-18-15(21)13-5-4-12(9-14(13)17(26)28-18)23-19(29)22-11-3-1-2-10(8-11)16(24)25/h1-5,8-9H,6-7H2,(H,24,25)(H2,22,23,29)