N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 225152
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: c1(nc2c(s1)CCC2)NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1sc2c(n1)CCC2)C
• InChI: InChI=1S/C20H20N2O4S/c1-11-8-19(24)26-16-10-15(25-2)12(9-13(11)16)6-7-18(23)22-20-21-14-4-3-5-17(14)27-20/h8-10H,3-7H2,1-2H3,(H,21,22,23)
• InChIKey: YIMUADCPAQIFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164281062
• PubChem CID: 56698815

CALCULATED PROPERTIES

• Acid pKa: 10.863545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7987816
• LogD (pH = 7.4): 3.7986436
• Log P: 3.7987854
• Molar Refractivity: 103.5569 cm^3
• Polarizability: 38.83673 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds