(9R)-11-{3-[(5E)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187779
• Molecular Formular: C25H23N3O5S2
• Molecular Mass: 509.59722
• Monoisotopic Mass: 509.10791285
• SMILES: N1(C(=S)S/C(=C/c2cc3c(OCO3)cc2)/C1=O)CCC(=O)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)CCN1C(=S)S/C(=C/c2ccc3c(c2)OCO3)/C1=O
• InChI: InChI=1S/C25H23N3O5S2/c29-22(26-11-16-8-17(13-26)18-2-1-3-23(30)28(18)12-16)6-7-27-24(31)21(35-25(27)34)10-15-4-5-19-20(9-15)33-14-32-19/h1-5,9-10,16-17H,6-8,11-14H2/b21-10+
• InChIKey: WCAAKXYKKCDSNY-UFFVCSGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-11-{3-[(5E)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9R)-11-{3-[(5E)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243689
• PubChem CID: 16396896

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8551677
• LogD (pH = 7.4): 1.8551685
• Log P: 1.8551685
• Molar Refractivity: 139.51 cm^3
• Polarizability: 52.56931 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds