[amino({4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl})methylidene]amino 2-chloroacetate

• ChemBase ID: 86466
• Molecular Formular: C18H16ClN3O5S2
• Molecular Mass: 453.91974
• Monoisotopic Mass: 453.02199031
• SMILES: [N+](=O)(c1cc(ccc1Oc1ccc(cc1)C1SCCS1)/C(=N/OC(=O)CCl)/N)[O-]
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)C1SCCS1)\N
• InChI: InChI=1S/C18H16ClN3O5S2/c19-10-16(23)27-21-17(20)12-3-6-15(14(9-12)22(24)25)26-13-4-1-11(2-5-13)18-28-7-8-29-18/h1-6,9,18H,7-8,10H2,(H2,20,21)
• InChIKey: IKVPKJNQSXAQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino({4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl})methylidene]amino 2-chloroacetate
• IUPAC Traditional name: [amino({4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl})methylidene]amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00177435
• PubChem SID: 162073582
• PubChem CID: 9583049

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0757747
• LogD (pH = 7.4): 4.0772705
• Log P: 4.0772896
• Molar Refractivity: 114.4338 cm^3
• Polarizability: 43.52021 Å^3
• Polar Surface Area: 119.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true