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

Systemtic Name: 3-[(3-methylphenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-(m-tolylmethylsulfanyl)-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 3-[(3-methylphenyl)methylthio]-5-[[oxo-[3-(1-pyrrolidinyl)propylamino]methyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-[(3-methylphenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 3-[(3-methylbenzyl)thio]-5-(3-pyrrolidinopropylcarbamoylamino)isothiazole-4-carboxylic acid Formula: C20H26N4O3S2 MolecularWeight: 434.57544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC2=NSC(=C2C(=O)O)NC(=O)NCCCN3CCCC3

Isomeric SMILES

CC1=CC(=CC=C1)CSC2=NSC(=C2C(=O)O)NC(=O)NCCCN3CCCC3

InChI

InChI=1S/C20H26N4O3S2/c1-14-6-4-7-15(12-14)13-28-18-16(19(25)26)17(29-23-18)22-20(27)21-8-5-11-24-9-2-3-10-24/h4,6-7,12H,2-3,5,8-11,13H2,1H3,(H,25,26)(H2,21,22,27)