Molecule ID: 5325824

IUPAC Name: methyl (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate

Description: The molecule is an alkyl cyanoacetate ester that is methyl cyanoacetate with a 1,3-benzothiazol-2(3H)-ylidene substituent at position 2. It has a role as a metabolite. It is a member of benzothiazoles, a nitrile and a methyl ester. It derives from a methyl cyanoacetate.

SMILES: COC(=O)/C(C#N)=C1\Nc2ccccc2S1

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

InChI: InChI=1S/C11H8N2O2S/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10/h2-5,13H,1H3/b10-7+

Molecular Properties:
- Polar Surface Area: 87.4 Ų
- LogP: 2.2