2-[2-[(E)-3-(2-ethyl-5-methyl-3-oxidanylidene-1H-pyrazol-4-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid

Systemtic Name: 2-[2-[(E)-3-(2-ethyl-5-methyl-3-oxidanylidene-1H-pyrazol-4-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid Openeye Name: 2-[2-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid CAS Name: 2-[2-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name: 2-[2-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid Traditional Name: 2-[2-[(E)-3-(1-ethyl-5-keto-3-methyl-3-pyrazolin-4-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid Formula: C18H20N3O3S+ MolecularWeight: 358.4347

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C(=C(N1)C)CC=CC2=[N+](C3=CC=CC=C3S2)CC(=O)O

Isomeric SMILES

CCN1C(=O)C(=C(N1)C)C/C=C/C2=[N+](C3=CC=CC=C3S2)CC(=O)O

InChI

InChI=1S/C18H19N3O3S/c1-3-21-18(24)13(12(2)19-21)7-6-10-16-20(11-17(22)23)14-8-4-5-9-15(14)25-16/h4-6,8-10H,3,7,11H2,1-2H3,(H-,19,22,23,24)/p+1/b10-6+