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

Systemtic Name: 4-[[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C19H14N6O4S MolecularWeight: 422.41726

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC=C1)SC(=N2)NC3=NC=NC(=C3[N+](=O)[O-])NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC1=C2C(=CC=C1)SC(=N2)NC3=NC=NC(=C3[N+](=O)[O-])NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C19H14N6O4S/c1-10-3-2-4-13-14(10)23-19(30-13)24-17-15(25(28)29)16(20-9-21-17)22-12-7-5-11(6-8-12)18(26)27/h2-9H,1H3,(H,26,27)(H2,20,21,22,23,24)