ethanoic acid; 4-[6-(4-methoxyphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid

Systemtic Name: ethanoic acid; 4-[6-(4-methoxyphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid Openeye Name: acetic acid; 4-[6-(4-methoxyphenyl)-2-thioxo-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid CAS Name: acetic acid; 4-[6-(4-methoxyphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid IUPAC Name: acetic acid; 4-[6-(4-methoxyphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid Traditional Name: acetic acid; 4-[6-(4-methoxyphenyl)-2-thioxo-1,4-dihydro-s-triazin-3-yl]benzoic acid Formula: C55H53N9O13S3 MolecularWeight: 1144.25682

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CC(=O)O.COC1=CC=C(C=C1)C2=NCN(C(=S)N2)C3=CC=C(C=C3)C(=O)O.COC1=CC=C(C=C1)C2=NCN(C(=S)N2)C3=CC=C(C=C3)C(=O)O.COC1=CC=C(C=C1)C2=NCN(C(=S)N2)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(=O)O.CC(=O)O.COC1=CC=C(C=C1)C2=NCN(C(=S)N2)C3=CC=C(C=C3)C(=O)O.COC1=CC=C(C=C1)C2=NCN(C(=S)N2)C3=CC=C(C=C3)C(=O)O.COC1=CC=C(C=C1)C2=NCN(C(=S)N2)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/3C17H15N3O3S.2C2H4O2/c3*1-23-14-8-4-11(5-9-14)15-18-10-20(17(24)19-15)13-6-2-12(3-7-13)16(21)22;2*1-2(3)4/h3*2-9H,10H2,1H3,(H,21,22)(H,18,19,24);2*1H3,(H,3,4)