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

Systemtic Name: 3-[[4-[4-(1H-imidazol-2-ylamino)butyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(1H-imidazol-2-ylamino)butyl]-3-oxo-1,4-benzoxazin-7-yl]sulfanyl]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[4-[4-(1H-imidazol-2-ylamino)butyl]-3-oxo-1,4-benzoxazin-7-yl]thio]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(1H-imidazol-2-ylamino)butyl]-3-oxo-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(1H-imidazol-2-ylamino)butyl]-3-keto-1,4-benzoxazin-7-yl]thio]-3-(3-pyridyl)propionic acid Formula: C23H25N5O4S MolecularWeight: 467.5407

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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=CN=CC=C3)CCCCNC4=NC=CN4

Isomeric SMILES

C1C(=O)N(C2=C(O1)C=C(C=C2)SC(CC(=O)O)C3=CN=CC=C3)CCCCNC4=NC=CN4

InChI

InChI=1S/C23H25N5O4S/c29-21-15-32-19-12-17(33-20(13-22(30)31)16-4-3-7-24-14-16)5-6-18(19)28(21)11-2-1-8-25-23-26-9-10-27-23/h3-7,9-10,12,14,20H,1-2,8,11,13,15H2,(H,30,31)(H2,25,26,27)