5-bromo-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 311837
• Molecular Formular: C13H9BrN2O2S2
• Molecular Mass: 369.25676
• Monoisotopic Mass: 367.92888154
• SMILES: C\1(=C/2\C(=O)N(C(=S)S2)CC)/C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CCN1C(=S)S/C(=C/2\C(=O)Nc3c2cc(Br)cc3)/C1=O
• InChI: InChI=1S/C13H9BrN2O2S2/c1-2-16-12(18)10(20-13(16)19)9-7-5-6(14)3-4-8(7)15-11(9)17/h3-5H,2H2,1H3,(H,15,17)/b10-9-
• InChIKey: DPSCUYZYNOTDOF-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1H-indol-2-one
• Synonyms: (3Z)-5-bromo-3-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 354560-89-7
• MDL Number: MFCD01929141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0412073
• LogD (pH = 7.4): 3.0411067
• Log P: 3.0412085
• Molar Refractivity: 89.6985 cm^3
• Polarizability: 33.33467 Å^3
• Polar Surface Area: 49.41 Å^2