2-[(E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]sulfanylethanoic acid

Systemtic Name: 2-[(E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]sulfanylethanoic acid Openeye Name: 2-[(1E)-1-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylene]propyl]sulfanylacetic acid CAS Name: 2-[[(E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]thio]acetic acid IUPAC Name: 2-[(E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]sulfanylacetic acid Traditional Name: 2-[[(E)-1-ethyl-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)vinyl]thio]acetic acid Formula: C16H20NO3S2+ MolecularWeight: 338.4649

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)OC)CC)SCC(=O)O

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)OC)CC)/SCC(=O)O

InChI

InChI=1S/C16H19NO3S2/c1-4-12(21-10-16(18)19)9-15-17(5-2)13-8-11(20-3)6-7-14(13)22-15/h6-9H,4-5,10H2,1-3H3/p+1/b12-9+