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

Systemtic Name: 3-[(3,4-dimethylphenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-[(3,4-dimethylphenyl)methylsulfanyl]-5-(isobutylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 3-[(3,4-dimethylphenyl)methylthio]-5-[[(2-methylpropylamino)-oxomethyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-[(3,4-dimethylphenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 3-[(3,4-dimethylbenzyl)thio]-5-(isobutylcarbamoylamino)isothiazole-4-carboxylic acid Formula: C18H23N3O3S2 MolecularWeight: 393.52352

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H23N3O3S2/c1-10(2)8-19-18(24)20-15-14(17(22)23)16(21-26-15)25-9-13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3,(H,22,23)(H2,19,20,24)