4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C18H12N6O4S MolecularWeight: 408.39068

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)NC3=NC=NC(=C3[N+](=O)[O-])NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)NC3=NC=NC(=C3[N+](=O)[O-])NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C18H12N6O4S/c25-17(26)10-5-7-11(8-6-10)21-15-14(24(27)28)16(20-9-19-15)23-18-22-12-3-1-2-4-13(12)29-18/h1-9H,(H,25,26)(H2,19,20,21,22,23)