3-[(1,3-benzothiazol-2-ylamino)azaniumyl]propane-1-sulfonate

Systemtic Name: 3-[(1,3-benzothiazol-2-ylamino)azaniumyl]propane-1-sulfonate Openeye Name: 3-[(1,3-benzothiazol-2-ylamino)ammonio]propane-1-sulfonate CAS Name: 3-[(1,3-benzothiazol-2-ylamino)ammonio]-1-propanesulfonate IUPAC Name: 3-[(1,3-benzothiazol-2-ylamino)azaniumyl]propane-1-sulfonate Traditional Name: 3-[(1,3-benzothiazol-2-ylamino)ammonio]propane-1-sulfonate Formula: C10H13N3O3S2 MolecularWeight: 287.35852

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)N[NH2+]CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)N[NH2+]CCCS(=O)(=O)[O-]

InChI

InChI=1S/C10H13N3O3S2/c14-18(15,16)7-3-6-11-13-10-12-8-4-1-2-5-9(8)17-10/h1-2,4-5,11H,3,6-7H2,(H,12,13)(H,14,15,16)