S-[6-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-pyrimidin-1-ium-2-yl] 4-nitrobenzenecarbothioate

Systemtic Name: S-[6-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-pyrimidin-1-ium-2-yl] 4-nitrobenzenecarbothioate Openeye Name: S-[6-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-pyrimidin-1-ium-2-yl] 4-nitrobenzenecarbothioate CAS Name: 4-nitrobenzenecarbothioic acid S-[6-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-2-pyrimidin-1-iumyl] ester IUPAC Name: S-[6-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl] 4-nitrobenzenecarbothioate Traditional Name: 4-nitrothiobenzoic acid S-[6-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-pyrimidin-1-ium-2-yl] ester Formula: C27H21N4O3S2+ MolecularWeight: 513.61064

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=NC(=C1)C=C2N(C3=CC=CC=C3S2)C)SC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5

Isomeric SMILES

CC1=[N+](C(=NC(=C1)/C=C\2/N(C3=CC=CC=C3S2)C)SC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C27H21N4O3S2/c1-18-16-20(17-25-29(2)23-10-6-7-11-24(23)35-25)28-27(30(18)21-8-4-3-5-9-21)36-26(32)19-12-14-22(15-13-19)31(33)34/h3-17H,1-2H3/q+1