3-[2-[(Z)-[5-chloranyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(Z)-[5-chloranyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzo[e][1,3]benzoxazol-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate Formula: C25H23ClN2O7S3 MolecularWeight: 595.10732

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC3=C2[N+](=C(O3)C=C4N(C5=C(S4)C=CC(=C5)Cl)CCCS(=O)(=O)O)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)C=CC3=C2[N+](=C(O3)/C=C\4/N(C5=C(S4)C=CC(=C5)Cl)CCCS(=O)(=O)O)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C25H23ClN2O7S3/c26-18-8-10-22-20(15-18)27(11-3-13-37(29,30)31)24(36-22)16-23-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-9-21(25)35-23/h1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34)