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

• ChemBase ID: 187665
• Molecular Formular: C22H21N3O3S3
• Molecular Mass: 471.61544
• Monoisotopic Mass: 471.07450455
• SMILES: N1(C(=S)S/C(=C/c2sccc2)/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/c2cccs2)/C1=O
• InChI: InChI=1S/C22H21N3O3S3/c26-19(6-7-24-21(28)18(31-22(24)29)10-16-3-2-8-30-16)23-11-14-9-15(13-23)17-4-1-5-20(27)25(17)12-14/h1-5,8,10,14-15H,6-7,9,11-13H2/b18-10+
• InChIKey: NXLKSHPSVGTPRB-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-{3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9S)-11-{3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-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: 164243575
• PubChem CID: 16396876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1448157
• LogD (pH = 7.4): 2.1448164
• Log P: 2.1448164
• Molar Refractivity: 130.633 cm^3
• Polarizability: 48.75561 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds