methyl 4-[8-(1H-benzimidazol-2-ylsulfinylmethyl)imidazo[1,2-a]pyridin-3-yl]benzoate hydrate

Systemtic Name: methyl 4-[8-(1H-benzimidazol-2-ylsulfinylmethyl)imidazo[1,2-a]pyridin-3-yl]benzoate hydrate Openeye Name: methyl 4-[8-(1H-benzimidazol-2-ylsulfinylmethyl)imidazo[1,2-a]pyridin-3-yl]benzoate hydrate CAS Name: 4-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-imidazo[1,2-a]pyridinyl]benzoic acid methyl ester hydrate IUPAC Name: methyl 4-[8-(1H-benzimidazol-2-ylsulfinylmethyl)imidazo[1,2-a]pyridin-3-yl]benzoate hydrate Traditional Name: 4-[8-(1H-benzimidazol-2-ylsulfinylmethyl)imidazo[1,2-a]pyridin-3-yl]benzoic acid methyl ester hydrate Formula: C23H20N4O4S MolecularWeight: 448.4943

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=CC=C3CS(=O)C4=NC5=CC=CC=C5N4.O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=CC=C3CS(=O)C4=NC5=CC=CC=C5N4.O

InChI

InChI=1S/C23H18N4O3S.H2O/c1-30-22(28)16-10-8-15(9-11-16)20-13-24-21-17(5-4-12-27(20)21)14-31(29)23-25-18-6-2-3-7-19(18)26-23;/h2-13H,14H2,1H3,(H,25,26);1H2