[3-[2-[(4-bromophenyl)amino]-4-methyl-1,3-thiazol-3-ium-3-yl]-1-oxidanyl-1-phosphono-propyl]-oxidanyl-phosphinate hydrate

Systemtic Name: [3-[2-[(4-bromophenyl)amino]-4-methyl-1,3-thiazol-3-ium-3-yl]-1-oxidanyl-1-phosphono-propyl]-oxidanyl-phosphinate hydrate Openeye Name: [3-[2-(4-bromoanilino)-4-methyl-thiazol-3-ium-3-yl]-1-hydroxy-1-phosphono-propyl]-hydroxy-phosphinate hydrate CAS Name: [3-[2-(4-bromoanilino)-4-methyl-3-thiazol-3-iumyl]-1-hydroxy-1-phosphonopropyl]-hydroxyphosphinate hydrate IUPAC Name: [3-[2-(4-bromoanilino)-4-methyl-1,3-thiazol-3-ium-3-yl]-1-hydroxy-1-phosphonopropyl]-hydroxyphosphinate hydrate Traditional Name: [3-[2-(4-bromoanilino)-4-methyl-thiazol-3-ium-3-yl]-1-hydroxy-1-phosphono-propyl]-hydroxy-phosphinate hydrate Formula: C13H19BrN2O8P2S MolecularWeight: 505.215082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=[N+]1CCC(O)(P(=O)(O)O)P(=O)(O)[O-])NC2=CC=C(C=C2)Br.O

Isomeric SMILES

CC1=CSC(=[N+]1CCC(O)(P(=O)(O)O)P(=O)(O)[O-])NC2=CC=C(C=C2)Br.O

InChI

InChI=1S/C13H17BrN2O7P2S.H2O/c1-9-8-26-12(15-11-4-2-10(14)3-5-11)16(9)7-6-13(17,24(18,19)20)25(21,22)23;/h2-5,8,17H,6-7H2,1H3,(H4,18,19,20,21,22,23);1H2