Molecule ID: 84802

IUPAC Name: 2-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethyl acetate

Description: The molecule is a monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has a role as a dye, a hapten and an allergen. It is a member of 1,3-thiazoles, a monoazo compound and a tertiary amine.

SMILES: CCN(CCOC(C)=O)c1ccc(N=Nc2ncc([N+](=O)[O-])s2)c(C)c1

SELFIES: [C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][P][N][=N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][P]

InChI: InChI=1S/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 4.0