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

Systemtic Name: 3-[(3,4-dimethylphenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-[(3,4-dimethylphenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 3-[(3,4-dimethylphenyl)methylthio]-5-[[oxo-[3-(1-pyrrolidinyl)propylamino]methyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-[(3,4-dimethylphenyl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 3-[(3,4-dimethylbenzyl)thio]-5-(3-pyrrolidinopropylcarbamoylamino)isothiazole-4-carboxylic acid Formula: C21H28N4O3S2 MolecularWeight: 448.60202

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O3S2/c1-14-6-7-16(12-15(14)2)13-29-19-17(20(26)27)18(30-24-19)23-21(28)22-8-5-11-25-9-3-4-10-25/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,26,27)(H2,22,23,28)