3-[2-carboxyethyl-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-phenyl]amino]propanoic acid

Systemtic Name: 3-[2-carboxyethyl-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-phenyl]amino]propanoic acid Openeye Name: 3-[N-(2-carboxyethyl)-4-(4-cyano-3-methyl-isothiazol-5-yl)azo-3-methyl-anilino]propanoic acid CAS Name: 3-[N-(2-carboxyethyl)-4-[(4-cyano-3-methyl-5-isothiazolyl)azo]-3-methylanilino]propanoic acid IUPAC Name: 3-[N-(2-carboxyethyl)-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methylanilino]propanoic acid Traditional Name: 3-[N-(2-carboxyethyl)-4-(4-cyano-3-methyl-isothiazol-5-yl)azo-3-methyl-anilino]propionic acid Formula: C18H19N5O4S MolecularWeight: 401.43956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N(CCC(=O)O)CCC(=O)O)N=NC2=C(C(=NS2)C)C#N

Isomeric SMILES

CC1=C(C=CC(=C1)N(CCC(=O)O)CCC(=O)O)N=NC2=C(C(=NS2)C)C#N

InChI

InChI=1S/C18H19N5O4S/c1-11-9-13(23(7-5-16(24)25)8-6-17(26)27)3-4-15(11)20-21-18-14(10-19)12(2)22-28-18/h3-4,9H,5-8H2,1-2H3,(H,24,25)(H,26,27)