(3R)-6,7-dimethoxy-5-oxo-N-(prop-2-en-1-yl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 204633
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCC=C)ccc(c3OC)OC
• Canonical SMILES: C=CCNC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C16H18N2O4S/c1-4-7-17-14(19)10-8-23-16-9-5-6-11(21-2)13(22-3)12(9)15(20)18(10)16/h4-6,10,16H,1,7-8H2,2-3H3,(H,17,19)/t10-,16?/m0/s1
• InChIKey: KVOUMYWPTFPKGZ-VQVVDHBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-5-oxo-N-(prop-2-en-1-yl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-6,7-dimethoxy-5-oxo-N-(prop-2-en-1-yl)-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164260543
• PubChem CID: 16401178

CALCULATED PROPERTIES

• Acid pKa: 13.060011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1037292
• LogD (pH = 7.4): 1.1037283
• Log P: 1.1037292
• Molar Refractivity: 88.2578 cm^3
• Polarizability: 33.711456 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds