(8S)-6-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202921
• Molecular Formular: C26H22N4O5S2
• Molecular Mass: 534.60668
• Monoisotopic Mass: 534.10316182
• SMILES: N1(N2C(=O)[C@H]3N(C(=O)C2)Cc2c(C3)c3c([nH]2)cccc3)C(=S)S/C(=C\c2c(cc(cc2)OC)OC)/C1=O
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\SC(=S)N(C1=O)N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H22N4O5S2/c1-34-15-8-7-14(21(10-15)35-2)9-22-25(33)30(26(36)37-22)29-13-23(31)28-12-19-17(11-20(28)24(29)32)16-5-3-4-6-18(16)27-19/h3-10,20,27H,11-13H2,1-2H3/b22-9-/t20-/m0/s1
• InChIKey: VTXUCYOVDGHROO-KEFGJJIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258831
• PubChem CID: 16400437

CALCULATED PROPERTIES

• Acid pKa: 15.168548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8735156
• LogD (pH = 7.4): 2.8735156
• Log P: 2.8735156
• Molar Refractivity: 144.6735 cm^3
• Polarizability: 56.395027 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds