5-[(2E)-3-(6-methoxy-4-oxo-4H-chromen-3-yl)prop-2-en-1-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 193854
• Molecular Formular: C17H12N2O5S
• Molecular Mass: 356.35258
• Monoisotopic Mass: 356.04669249
• SMILES: C1(=C/C=C/c2c(=O)c3c(oc2)ccc(c3)OC)C(=O)NC(=S)NC1=O
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(co2)/C=C/C=C1C(=O)NC(=S)NC1=O
• InChI: InChI=1S/C17H12N2O5S/c1-23-10-5-6-13-12(7-10)14(20)9(8-24-13)3-2-4-11-15(21)18-17(25)19-16(11)22/h2-8H,1H3,(H2,18,19,21,22,25)/b3-2+
• InChIKey: OZDJWWJQZPUTAF-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-(6-methoxy-4-oxo-4H-chromen-3-yl)prop-2-en-1-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-[(2E)-3-(6-methoxy-4-oxochromen-3-yl)prop-2-en-1-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164249764
• PubChem CID: 1796405

CALCULATED PROPERTIES

• Acid pKa: 7.441064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5335921
• LogD (pH = 7.4): 1.2618685
• Log P: 1.5384814
• Molar Refractivity: 95.4399 cm^3
• Polarizability: 35.699955 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds