3-[(2Z)-4-methyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-thiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-4-methyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-thiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-4-methyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]thiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-4-methyl-2-[[1-(3-sulfopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]-3-thiazolyl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-4-methyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-thiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-4-methyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]-4-thiazolin-3-yl]propane-1-sulfonic acid Formula: C22H25N2O6S4+ MolecularWeight: 541.7037

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CCCS(=O)(=O)O)N1CCCS(=O)(=O)O

Isomeric SMILES

CC1=CS/C(=C\C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CCCS(=O)(=O)O)/N1CCCS(=O)(=O)O

InChI

InChI=1S/C22H24N2O6S4/c1-16-15-31-20(23(16)10-4-12-33(25,26)27)14-21-24(11-5-13-34(28,29)30)22-18-7-3-2-6-17(18)8-9-19(22)32-21/h2-3,6-9,14-15H,4-5,10-13H2,1H3,(H-,25,26,27,28,29,30)/p+1