Molecule ID: 6091659

IUPAC Name: (E)-3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]-2-cyanoprop-2-enamide

Description: The molecule is an organic sulfide that consists of 1,3-benzothiazole-2-thiol in which the hydrogen attached to the sulfur atom is replaced by a 5-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-hydroxy-3-methoxybenzyl group. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist. It is an enamide, a nitrile, a member of phenols, an aromatic ether, a member of benzothiazoles, an organic sulfide and a primary carboxamide. It derives from a 1,3-benzothiazole-2-thiol.

SMILES: COc1cc(/C=C(\C#N)C(=N)O)cc(CSc2nc3ccccc3s2)c1O

SELFIES: [C][O][C][=C][C][Branch1][N][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=N][O][=C][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 3.6