2-[2-[(E)-[5-bromanyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]ethanoic acid

Systemtic Name: 2-[2-[(E)-[5-bromanyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]ethanoic acid Openeye Name: 2-[2-[(E)-[5-bromo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]thieno[2,3-d]thiazol-3-ium-3-yl]acetic acid CAS Name: 2-[2-[(E)-[5-bromo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-3-thieno[2,3-d]thiazol-3-iumyl]acetic acid IUPAC Name: 2-[2-[(E)-[5-bromo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid Traditional Name: 2-[2-[(E)-[5-bromo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]thieno[2,3-d]thiazol-3-ium-3-yl]acetic acid Formula: C18H16BrN2O5S4+ MolecularWeight: 548.49404

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1Br)N(C(=CC3=[N+](C4=C(S3)C=CS4)CC(=O)O)S2)CCCS(=O)(=O)O

Isomeric SMILES

C1=CC2=C(C=C1Br)N(/C(=C\C3=[N+](C4=C(S3)C=CS4)CC(=O)O)/S2)CCCS(=O)(=O)O

InChI

InChI=1S/C18H15BrN2O5S4/c19-11-2-3-13-12(8-11)20(5-1-7-30(24,25)26)15(28-13)9-16-21(10-17(22)23)18-14(29-16)4-6-27-18/h2-4,6,8-9H,1,5,7,10H2,(H-,22,23,24,25,26)/p+1