3-[(2Z)-2-[(3-butyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-2-[(3-butyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-2-[[3-butyl-5-(2-thienyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-2-[(3-butyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(1-indolyl)-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-2-[(3-butyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[[3-butyl-5-(2-thienyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C34H32N3O4S3+ MolecularWeight: 642.83058

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CS3)C=C4N(C5=C(O4)C=CC(=C5)N6C=CC7=CC=CC=C76)CCCS(=O)(=O)O

Isomeric SMILES

CCCC[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CS3)/C=C\4/N(C5=C(O4)C=CC(=C5)N6C=CC7=CC=CC=C76)CCCS(=O)(=O)O

InChI

InChI=1S/C34H31N3O4S3/c1-2-3-16-37-29-21-25(31-10-6-19-42-31)11-14-32(29)43-34(37)23-33-36(17-7-20-44(38,39)40)28-22-26(12-13-30(28)41-33)35-18-15-24-8-4-5-9-27(24)35/h4-6,8-15,18-19,21-23H,2-3,7,16-17,20H2,1H3/p+1