3-[(2E)-2-[[5-chloranyl-3-(3-sulfinooxypropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2E)-2-[[5-chloranyl-3-(3-sulfinooxypropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2E)-2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2E)-2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2E)-2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2E)-2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C27H26ClN2O7S3+ MolecularWeight: 622.15254

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=CC4=[N+](C5=C(S4)C=CC(=C5)Cl)CCCOS(=O)O)N3CCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=CC3=C(C=C2)O/C(=C/C4=[N+](C5=C(S4)C=CC(=C5)Cl)CCCOS(=O)O)/N3CCCS(=O)(=O)O

InChI

InChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(12-4-14-36-39(31)32)27(38-25)18-26-29(13-5-15-40(33,34)35)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34,35)/p+1