(3E)-6-(3,6-dihydroxy-9H-xanthen-9-ylidene)-3-{[(1E)-[(ethylamino)-$l^{4}-sulfanylidene]methyl]imino}cyclohexa-1,4-diene-1-carboxylic acid

• ChemBase ID: 2191
• Molecular Formular: C23H19N2O5S
• Molecular Mass: 435.47236
• Monoisotopic Mass: 435.10146772
• SMILES: CCN/[S]=C/N=C/1\C=C/C(=C/2\c3ccc(O)cc3Oc3cc(O)ccc23)/C(=C1)C(=O)O
• Canonical SMILES: CCN/[S]=C/N=C/1\C=C/C(=C\2/c3ccc(cc3Oc3c2ccc(c3)O)O)/C(=C1)C(=O)O
• InChI: InChI=1S/C23H19N2O5S/c1-2-25-31-12-24-13-3-6-16(19(9-13)23(28)29)22-17-7-4-14(26)10-20(17)30-21-11-15(27)5-8-18(21)22/h3-12,25-27H,2H2,1H3,(H,28,29)/b24-13+
• InChIKey: OGPGXHCVHUKIGS-ZMOGYAJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-6-(3,6-dihydroxy-9H-xanthen-9-ylidene)-3-{[(1E)-[(ethylamino)-$l^{4}-sulfanylidene]methyl]imino}cyclohexa-1,4-diene-1-carboxylic acid
• IUPAC Traditional name: @fluoresceinylthioureido
• Synonyms: Fluoresceinylthioureido

Database IDs

• PubChem SID: 160965644; 46504910
• PubChem CID: 46936390

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6772335
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.904401
• LogD (pH = 7.4): 1.3061198
• Log P: 4.7284
• Molar Refractivity: 139.7992 cm^3
• Polarizability: 45.689407 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.79
• LOG S: -4.15
• Solubility (Water): 3.08e-02 g/l

DETAILS

DrugBank - DB02455

Drug information: experimental