N-(1,3-thiazol-2-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 217873
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H18N2O4S/c1-10-12(3)25-16-9-17-15(8-14(10)16)11(2)13(19(24)26-17)4-5-18(23)22-20-21-6-7-27-20/h6-9H,4-5H2,1-3H3,(H,21,22,23)
• InChIKey: BHVCVMHDYKZWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164273783
• PubChem CID: 16407862

CALCULATED PROPERTIES

• Acid pKa: 10.779187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.696648
• LogD (pH = 7.4): 3.6964788
• Log P: 3.696651
• Molar Refractivity: 103.0461 cm^3
• Polarizability: 39.559006 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds