3-(1,3-benzothiazol-2-yl)-1-chloranyl-2-oxidanylidene-8-(4-sulfophenyl)-3,7,8-triazaspiro[3.4]oct-6-ene-6-carboxylic acid

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-1-chloranyl-2-oxidanylidene-8-(4-sulfophenyl)-3,7,8-triazaspiro[3.4]oct-6-ene-6-carboxylic acid Openeye Name: 3-(1,3-benzothiazol-2-yl)-1-chloro-2-oxo-8-(4-sulfophenyl)-3,7,8-triazaspiro[3.4]oct-6-ene-6-carboxylic acid CAS Name: 3-(1,3-benzothiazol-2-yl)-1-chloro-2-oxo-8-(4-sulfophenyl)-3,7,8-triazaspiro[3.4]oct-6-ene-6-carboxylic acid IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-chloro-2-oxo-8-(4-sulfophenyl)-3,7,8-triazaspiro[3.4]oct-6-ene-6-carboxylic acid Traditional Name: 3-(1,3-benzothiazol-2-yl)-1-chloro-2-keto-8-(4-sulfophenyl)-3,7,8-triazaspiro[3.4]oct-6-ene-6-carboxylic acid Formula: C19H13ClN4O6S2 MolecularWeight: 492.91272

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NN(C12C(C(=O)N2C3=NC4=CC=CC=C4S3)Cl)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O

Isomeric SMILES

C1C(=NN(C12C(C(=O)N2C3=NC4=CC=CC=C4S3)Cl)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C19H13ClN4O6S2/c20-15-16(25)23(18-21-12-3-1-2-4-14(12)31-18)19(15)9-13(17(26)27)22-24(19)10-5-7-11(8-6-10)32(28,29)30/h1-8,15H,9H2,(H,26,27)(H,28,29,30)