3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]sulfanyl]-3-phenyl-propanoic acid

Systemtic Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]sulfanyl]-3-phenyl-propanoic acid Openeye Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxo-1,4-benzoxazin-7-yl]sulfanyl]-3-phenyl-propanoic acid CAS Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxo-1,4-benzoxazin-7-yl]thio]-3-phenylpropanoic acid IUPAC Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxo-1,4-benzoxazin-7-yl]sulfanyl]-3-phenylpropanoic acid Traditional Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-keto-1,4-benzoxazin-7-yl]thio]-3-phenyl-propionic acid Formula: C23H24N4O4S MolecularWeight: 452.52606

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)N(C2=C(O1)C=C(C=C2)SC(CC(=O)O)C3=CC=CC=C3)CCCNC4=NC=CN4

Isomeric SMILES

C1C(=O)N(C2=C(O1)C=C(C=C2)SC(CC(=O)O)C3=CC=CC=C3)CCCNC4=NC=CN4

InChI

InChI=1S/C23H24N4O4S/c28-21-15-31-19-13-17(32-20(14-22(29)30)16-5-2-1-3-6-16)7-8-18(19)27(21)12-4-9-24-23-25-10-11-26-23/h1-3,5-8,10-11,13,20H,4,9,12,14-15H2,(H,29,30)(H2,24,25,26)