(4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoate

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]prop-2-enoate CAS Name: (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolyl]-2-propenoic acid (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester IUPAC Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoate Traditional Name: (E)-2-cyano-3-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]acrylic acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C28H23N4O3S+ MolecularWeight: 495.57222

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=CC(=C2C)C=C(C#N)C(=O)OCC3=CC(=O)[N+]4=C(N3)SC5=CC=CC=C54)C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=CC(=C2C)/C=C(\C#N)/C(=O)OCC3=CC(=O)[N+]4=C(N3)SC5=CC=CC=C54)C

InChI

InChI=1S/C28H22N4O3S/c1-17-8-10-23(11-9-17)31-18(2)12-20(19(31)3)13-21(15-29)27(34)35-16-22-14-26(33)32-24-6-4-5-7-25(24)36-28(32)30-22/h4-14H,16H2,1-3H3/p+1/b21-13+