2-azanyl-2-methyl-3-(2-sulfanylidenebenzimidazol-5-yl)propanoic acid hydrate

Systemtic Name: 2-azanyl-2-methyl-3-(2-sulfanylidenebenzimidazol-5-yl)propanoic acid hydrate Openeye Name: 2-amino-2-methyl-3-(2-thioxobenzimidazol-5-yl)propanoic acid hydrate CAS Name: 2-amino-2-methyl-3-(2-sulfanylidene-5-benzimidazolyl)propanoic acid hydrate IUPAC Name: 2-amino-2-methyl-3-(2-sulfanylidenebenzimidazol-5-yl)propanoic acid hydrate Traditional Name: 2-amino-2-methyl-3-(2-thioxobenzimidazol-5-yl)propionic acid hydrate Formula: C11H13N3O3S MolecularWeight: 267.30422

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC2=NC(=S)N=C2C=C1)(C(=O)O)N.O

Isomeric SMILES

CC(CC1=CC2=NC(=S)N=C2C=C1)(C(=O)O)N.O

InChI

InChI=1S/C11H11N3O2S.H2O/c1-11(12,9(15)16)5-6-2-3-7-8(4-6)14-10(17)13-7;/h2-4H,5,12H2,1H3,(H,15,16);1H2