3-[[2-(butylamino)-4-(4-nitrophenyl)-1,3-thiazol-5-yl]sulfanyl]benzoic acid

Systemtic Name: 3-[[2-(butylamino)-4-(4-nitrophenyl)-1,3-thiazol-5-yl]sulfanyl]benzoic acid Openeye Name: 3-[2-(butylamino)-4-(4-nitrophenyl)thiazol-5-yl]sulfanylbenzoic acid CAS Name: 3-[[2-(butylamino)-4-(4-nitrophenyl)-5-thiazolyl]thio]benzoic acid IUPAC Name: 3-[[2-(butylamino)-4-(4-nitrophenyl)-1,3-thiazol-5-yl]sulfanyl]benzoic acid Traditional Name: 3-[[2-(butylamino)-4-(4-nitrophenyl)thiazol-5-yl]thio]benzoic acid Formula: C20H19N3O4S2 MolecularWeight: 429.51256

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=NC(=C(S1)SC2=CC=CC(=C2)C(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCNC1=NC(=C(S1)SC2=CC=CC(=C2)C(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O4S2/c1-2-3-11-21-20-22-17(13-7-9-15(10-8-13)23(26)27)19(29-20)28-16-6-4-5-14(12-16)18(24)25/h4-10,12H,2-3,11H2,1H3,(H,21,22)(H,24,25)