3-[(5-chloranyl-2-fluoranyl-4-methyl-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

Systemtic Name: 3-[(5-chloranyl-2-fluoranyl-4-methyl-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-[(5-chloro-2-fluoro-4-methyl-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[[oxo-[4-(1-pyrrolidinyl)butylamino]methyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 3-(5-chloro-2-fluoro-4-methyl-benzyl)oxy-5-(4-pyrrolidinobutylcarbamoylamino)isothiazole-4-carboxylic acid Formula: C21H26ClFN4O4S MolecularWeight: 484.971943

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Cl)COC2=NSC(=C2C(=O)O)NC(=O)NCCCCN3CCCC3)F

Isomeric SMILES

CC1=CC(=C(C=C1Cl)COC2=NSC(=C2C(=O)O)NC(=O)NCCCCN3CCCC3)F

InChI

InChI=1S/C21H26ClFN4O4S/c1-13-10-16(23)14(11-15(13)22)12-31-18-17(20(28)29)19(32-26-18)25-21(30)24-6-2-3-7-27-8-4-5-9-27/h10-11H,2-9,12H2,1H3,(H,28,29)(H2,24,25,30)