methyl 2-azanyl-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate hydrate

Systemtic Name: methyl 2-azanyl-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate hydrate Openeye Name: methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate hydrate CAS Name: 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoic acid methyl ester hydrate IUPAC Name: methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate hydrate Traditional Name: 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoic acid methyl ester hydrate Formula: C16H17N3O4S MolecularWeight: 347.38888

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=CC=C1)CS(=O)C2=NC3=CC=CC=C3N2)N.O

Isomeric SMILES

COC(=O)C1=C(C(=CC=C1)CS(=O)C2=NC3=CC=CC=C3N2)N.O

InChI

InChI=1S/C16H15N3O3S.H2O/c1-22-15(20)11-6-4-5-10(14(11)17)9-23(21)16-18-12-7-2-3-8-13(12)19-16;/h2-8H,9,17H2,1H3,(H,18,19);1H2