ethyl 3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-5-nitro-benzoate

Systemtic Name: ethyl 3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-5-nitro-benzoate Openeye Name: ethyl 3-[1,3-benzothiazol-2-yl(tetrahydrofuran-2-ylmethyl)carbamoyl]-5-nitro-benzoate CAS Name: 3-[[1,3-benzothiazol-2-yl(2-oxolanylmethyl)amino]-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-5-nitrobenzoate Traditional Name: 3-[1,3-benzothiazol-2-yl(tetrahydrofurfuryl)carbamoyl]-5-nitro-benzoic acid ethyl ester Formula: C22H21N3O6S MolecularWeight: 455.48364

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)N(CC2CCCO2)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)N(CC2CCCO2)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O6S/c1-2-30-21(27)15-10-14(11-16(12-15)25(28)29)20(26)24(13-17-6-5-9-31-17)22-23-18-7-3-4-8-19(18)32-22/h3-4,7-8,10-12,17H,2,5-6,9,13H2,1H3