3-[[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[(2-thioxo-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[oxo-[4-[[[oxo-[4-(trifluoromethoxy)anilino]methyl]amino]-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)methyl]phenyl]methyl]amino]propanoic acid IUPAC Name: 3-[[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[(2-thioxo-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propionic acid Formula: C26H21F3N4O5S2 MolecularWeight: 590.59395

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(C2=CC3=C(C=C2)NC(=S)S3)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F)C(=O)NCCC(=O)O

Isomeric SMILES

C1=CC(=CC=C1C(C2=CC3=C(C=C2)NC(=S)S3)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F)C(=O)NCCC(=O)O

InChI

InChI=1S/C26H21F3N4O5S2/c27-26(28,29)38-18-8-6-17(7-9-18)31-24(37)33-22(16-5-10-19-20(13-16)40-25(39)32-19)14-1-3-15(4-2-14)23(36)30-12-11-21(34)35/h1-10,13,22H,11-12H2,(H,30,36)(H,32,39)(H,34,35)(H2,31,33,37)