(1S,9R)-11-{3-[(5E)-5-[(2-methoxyphenyl)methylidene]-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: 192192
• Molecular Formular: C25H25N3O4S2
• Molecular Mass: 495.6137
• Monoisotopic Mass: 495.1286483
• SMILES: N1(C(=S)S/C(=C/c2c(OC)cccc2)/C1=O)CCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1ccccc1/C=C\1/SC(=S)N(C1=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H25N3O4S2/c1-32-20-7-3-2-5-17(20)12-21-24(31)27(25(33)34-21)10-9-22(29)26-13-16-11-18(15-26)19-6-4-8-23(30)28(19)14-16/h2-8,12,16,18H,9-11,13-15H2,1H3/b21-12+/t16?,18-/m0/s1
• InChIKey: RVJXAJSAYXLVMK-VBQYHKCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{3-[(5E)-5-[(2-methoxyphenyl)methylidene]-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: (1S,9R)-11-{3-[(5E)-5-[(2-methoxyphenyl)methylidene]-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: 164248102
• PubChem CID: 1776340

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0742629
• LogD (pH = 7.4): 2.0742638
• Log P: 2.0742638
• Molar Refractivity: 140.2063 cm^3
• Polarizability: 52.60485 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds