3-[(4-bromanyl-2-fluoranyl-phenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

Systemtic Name: 3-[(4-bromanyl-2-fluoranyl-phenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-[(4-bromo-2-fluoro-phenyl)methoxy]-5-(4-morpholinobutylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[[[4-(4-morpholinyl)butylamino]-oxomethyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-[(4-bromo-2-fluorophenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 3-(4-bromo-2-fluoro-benzyl)oxy-5-(4-morpholinobutylcarbamoylamino)isothiazole-4-carboxylic acid Formula: C20H24BrFN4O5S MolecularWeight: 531.395763

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1CCCCNC(=O)NC2=C(C(=NS2)OCC3=C(C=C(C=C3)Br)F)C(=O)O

Isomeric SMILES

C1COCCN1CCCCNC(=O)NC2=C(C(=NS2)OCC3=C(C=C(C=C3)Br)F)C(=O)O

InChI

InChI=1S/C20H24BrFN4O5S/c21-14-4-3-13(15(22)11-14)12-31-17-16(19(27)28)18(32-25-17)24-20(29)23-5-1-2-6-26-7-9-30-10-8-26/h3-4,11H,1-2,5-10,12H2,(H,27,28)(H2,23,24,29)