4-(1,3-benzothiazol-2-yl)butyl 3,5-dinitrobenzoate

Systemtic Name: 4-(1,3-benzothiazol-2-yl)butyl 3,5-dinitrobenzoate Openeye Name: 4-(1,3-benzothiazol-2-yl)butyl 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid 4-(1,3-benzothiazol-2-yl)butyl ester IUPAC Name: 4-(1,3-benzothiazol-2-yl)butyl 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid 4-(1,3-benzothiazol-2-yl)butyl ester Formula: C18H15N3O6S MolecularWeight: 401.3932

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)CCCCOC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)CCCCOC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O6S/c22-18(12-9-13(20(23)24)11-14(10-12)21(25)26)27-8-4-3-7-17-19-15-5-1-2-6-16(15)28-17/h1-2,5-6,9-11H,3-4,7-8H2