(2-azanyl-6-thiocyanato-7-thiophen-2-yl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid

Systemtic Name: (2-azanyl-6-thiocyanato-7-thiophen-2-yl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid Openeye Name: [2-amino-7-(2-thienyl)-6-thiocyanato-1,3-benzothiazol-4-yl]oxymethylphosphonic acid CAS Name: (2-amino-6-thiocyanato-7-thiophen-2-yl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid IUPAC Name: (2-amino-6-thiocyanato-7-thiophen-2-yl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid Traditional Name: [2-amino-7-(2-thienyl)-6-thiocyanato-1,3-benzothiazol-4-yl]oxymethylphosphonic acid Formula: C13H10N3O4PS3 MolecularWeight: 399.404961

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Descriptors Computed from Structure

Canonical SMILES:

C1=CSC(=C1)C2=C(C=C(C3=C2SC(=N3)N)OCP(=O)(O)O)SC#N

Isomeric SMILES

C1=CSC(=C1)C2=C(C=C(C3=C2SC(=N3)N)OCP(=O)(O)O)SC#N

InChI

InChI=1S/C13H10N3O4PS3/c14-5-23-9-4-7(20-6-21(17,18)19)11-12(24-13(15)16-11)10(9)8-2-1-3-22-8/h1-4H,6H2,(H2,15,16)(H2,17,18,19)