butyl 2-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate

Systemtic Name: butyl 2-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate Openeye Name: butyl 2-[[(E)-3-(4-chloro-3-nitro-phenyl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[(E)-3-(4-chloro-3-nitrophenyl)-1-oxoprop-2-enyl]amino]-1,3-benzothiazole-6-carboxylic acid butyl ester IUPAC Name: butyl 2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[[(E)-3-(4-chloro-3-nitro-phenyl)acryloyl]amino]-1,3-benzothiazole-6-carboxylic acid butyl ester Formula: C21H18ClN3O5S MolecularWeight: 459.90272

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C=CC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)/C=C/C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H18ClN3O5S/c1-2-3-10-30-20(27)14-6-8-16-18(12-14)31-21(23-16)24-19(26)9-5-13-4-7-15(22)17(11-13)25(28)29/h4-9,11-12H,2-3,10H2,1H3,(H,23,24,26)/b9-5+