5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraen-3-one

• ChemBase ID: 215809
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c12c([nH]c(=S)[nH]c1=O)OCC1C2c2c(OC1)cccc2
• Canonical SMILES: O=c1[nH]c(=S)[nH]c2c1C1C(CO2)COc2c1cccc2
• InChI: InChI=1S/C14H12N2O3S/c17-12-11-10-7(6-19-13(11)16-14(20)15-12)5-18-9-4-2-1-3-8(9)10/h1-4,7,10H,5-6H2,(H2,15,16,17,20)
• InChIKey: RYQXQUCPANUNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraen-3-one
• IUPAC Traditional name: 5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraen-3-one

Database IDs

• PubChem SID: 164271719
• PubChem CID: 16406356

CALCULATED PROPERTIES

• Acid pKa: 7.8274183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3995382
• LogD (pH = 7.4): 1.2654841
• Log P: 1.4015536
• Molar Refractivity: 86.3634 cm^3
• Polarizability: 29.79501 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds