3-[(4-bromanyl-2-fluoranyl-phenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

Systemtic Name: 3-[(4-bromanyl-2-fluoranyl-phenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-[(4-bromo-2-fluoro-phenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 3-[(4-bromo-2-fluorophenyl)methylthio]-5-[[oxo-[3-(1-pyrrolidinyl)propylamino]methyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 3-[(4-bromo-2-fluoro-benzyl)thio]-5-(3-pyrrolidinopropylcarbamoylamino)isothiazole-4-carboxylic acid Formula: C19H22BrFN4O3S2 MolecularWeight: 517.435383

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CCCNC(=O)NC2=C(C(=NS2)SCC3=C(C=C(C=C3)Br)F)C(=O)O

Isomeric SMILES

C1CCN(C1)CCCNC(=O)NC2=C(C(=NS2)SCC3=C(C=C(C=C3)Br)F)C(=O)O

InChI

InChI=1S/C19H22BrFN4O3S2/c20-13-5-4-12(14(21)10-13)11-29-17-15(18(26)27)16(30-24-17)23-19(28)22-6-3-9-25-7-1-2-8-25/h4-5,10H,1-3,6-9,11H2,(H,26,27)(H2,22,23,28)