1,3-benzothiazol-2-ylmethyl 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate Openeye Name: 1,3-benzothiazol-2-ylmethyl 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate CAS Name: 4-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]benzoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate Traditional Name: 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C21H18N4O4S MolecularWeight: 422.45702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3)C)[N+](=O)[O-]

InChI

InChI=1S/C21H18N4O4S/c1-13-20(25(27)28)14(2)24(23-13)11-15-7-9-16(10-8-15)21(26)29-12-19-22-17-5-3-4-6-18(17)30-19/h3-10H,11-12H2,1-2H3