(2E,5Z)-3-[2-(7-azanyl-2-oxidanylidene-3-azoniaspiro[2.4]heptan-1-yl)ethyl]-2-[(2E)-2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one

Systemtic Name: (2E,5Z)-3-[2-(7-azanyl-2-oxidanylidene-3-azoniaspiro[2.4]heptan-1-yl)ethyl]-2-[(2E)-2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one Openeye Name: (2E,5Z)-3-[2-(7-amino-2-oxo-3-azoniaspiro[2.4]heptan-1-yl)ethyl]-2-[(2E)-2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]methylene]thiazolidin-4-one CAS Name: 2-[(Z)-[(2E)-3-[2-(7-amino-2-oxo-3-azoniaspiro[2.4]heptan-1-yl)ethyl]-2-[(2E)-2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-5-thiazolidinylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium-5-sulfenic acid hydroperoxy ester IUPAC Name: (2E,5Z)-3-[2-(7-amino-2-oxo-3-azoniaspiro[2.4]heptan-1-yl)ethyl]-2-[(2E)-2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one Traditional Name: (2E,5Z)-3-[2-(7-amino-2-keto-3-azoniaspiro[2.4]heptan-1-yl)ethyl]-2-[(2E)-2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[[3-methyl-5-(trioxidanylthio)-1,3-benzoxazol-3-ium-2-yl]methylene]thiazolidin-4-one Formula: C31H33N5O6S3+2 MolecularWeight: 667.81862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=CC=C3N(C(=O)C(=CC4=[N+](C5=C(O4)C=CC(=C5)SOOO)C)S3)CCC6C(=O)[N+]67CCCC7N)N2C

Isomeric SMILES

CC1=CC2=C(C=C1)S/C(=C/C=C/3\N(C(=O)/C(=C/C4=[N+](C5=C(O4)C=CC(=C5)SOOO)C)/S3)CCC6C(=O)[N+]67CCCC7N)/N2C

InChI

InChI=1S/C31H32N5O6S3/c1-18-6-9-24-21(15-18)34(3)28(43-24)10-11-29-35(13-12-22-31(38)36(22)14-4-5-26(36)32)30(37)25(44-29)17-27-33(2)20-16-19(45-42-41-39)7-8-23(20)40-27/h6-11,15-17,22,26H,4-5,12-14,32H2,1-3H3/q+1/p+1/b25-17-,28-10+,29-11+