(1S,9R)-11-(3-{[(5E)-3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 193269
• Molecular Formular: C28H29N5O4S2
• Molecular Mass: 563.69096
• Monoisotopic Mass: 563.16609643
• SMILES: c1(c(nc2n(c1=O)cccc2)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)/C=C/1\C(=O)N(C(=S)S1)CCCOCC
• Canonical SMILES: CCOCCCN1C(=S)S/C(=C/c2c(nc3n(c2=O)cccc3)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O
• InChI: InChI=1S/C28H29N5O4S2/c1-2-37-12-6-11-32-27(36)22(39-28(32)38)14-20-25(29-23-8-3-4-10-31(23)26(20)35)30-15-18-13-19(17-30)21-7-5-9-24(34)33(21)16-18/h3-5,7-10,14,18-19H,2,6,11-13,15-17H2,1H3/b22-14+
• InChIKey: PQQNBBHMEOXZCI-HYARGMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-{[(5E)-3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(3-{[(5E)-3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4-oxopyrido[1,2-a]pyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164249179
• PubChem CID: 1792942

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9248675
• LogD (pH = 7.4): 1.9249985
• Log P: 1.9250002
• Molar Refractivity: 171.1933 cm^3
• Polarizability: 59.221603 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds