6-[(E)-[(7-hydroxy-4-oxo-4H-chromen-3-yl)methylidene]amino]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 194421
• Molecular Formular: C14H9N3O4S
• Molecular Mass: 315.30396
• Monoisotopic Mass: 315.03137678
• SMILES: c1(=S)[nH]c(cc(=O)[nH]1)/N=C/c1c(=O)c2c(oc1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)/C=N/c1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C14H9N3O4S/c18-8-1-2-9-10(3-8)21-6-7(13(9)20)5-15-11-4-12(19)17-14(22)16-11/h1-6,18H,(H2,16,17,19,22)/b15-5+
• InChIKey: OIEBJHRKPSWWIL-PJQLUOCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(E)-[(7-hydroxy-4-oxo-4H-chromen-3-yl)methylidene]amino]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-[(E)-[(7-hydroxy-4-oxochromen-3-yl)methylidene]amino]-2-sulfanylidene-1,3-dihydropyrimidin-4-one

Database IDs

• PubChem SID: 164250331
• PubChem CID: 9616225

CALCULATED PROPERTIES

• Acid pKa: 6.450163
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1125374
• LogD (pH = 7.4): 0.11517342
• Log P: 1.1897178
• Molar Refractivity: 92.3491 cm^3
• Polarizability: 31.008907 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds