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

Systemtic Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxo-1,4-benzoxazin-7-yl]sulfanyl]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxo-1,4-benzoxazin-7-yl]thio]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-oxo-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propyl]-3-keto-1,4-benzoxazin-7-yl]thio]-3-(3-pyridyl)propionic acid Formula: C22H23N5O4S MolecularWeight: 453.51412

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N5O4S/c28-20-14-31-18-11-16(32-19(12-21(29)30)15-3-1-6-23-13-15)4-5-17(18)27(20)10-2-7-24-22-25-8-9-26-22/h1,3-6,8-9,11,13,19H,2,7,10,12,14H2,(H,29,30)(H2,24,25,26)