3-[(2-chloranyl-5-fluoranyl-4-methyl-phenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

Systemtic Name: 3-[(2-chloranyl-5-fluoranyl-4-methyl-phenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid Openeye Name: 3-[(2-chloro-5-fluoro-4-methyl-phenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]isothiazole-4-carboxylic acid CAS Name: 3-[(2-chloro-5-fluoro-4-methylphenyl)methoxy]-5-[[[3-(4-methyl-1-piperazinyl)propylamino]-oxomethyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-[(2-chloro-5-fluoro-4-methylphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid Traditional Name: 3-(2-chloro-5-fluoro-4-methyl-benzyl)oxy-5-[3-(4-methylpiperazino)propylcarbamoylamino]isothiazole-4-carboxylic acid Formula: C21H27ClFN5O4S MolecularWeight: 499.986583

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C(=C1)Cl)COC2=NSC(=C2C(=O)O)NC(=O)NCCCN3CCN(CC3)C)F

Isomeric SMILES

CC1=C(C=C(C(=C1)Cl)COC2=NSC(=C2C(=O)O)NC(=O)NCCCN3CCN(CC3)C)F

InChI

InChI=1S/C21H27ClFN5O4S/c1-13-10-15(22)14(11-16(13)23)12-32-18-17(20(29)30)19(33-26-18)25-21(31)24-4-3-5-28-8-6-27(2)7-9-28/h10-11H,3-9,12H2,1-2H3,(H,29,30)(H2,24,25,31)