5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 191949
• Molecular Formular: C28H25N3O4S
• Molecular Mass: 499.5808
• Monoisotopic Mass: 499.1565773
• SMILES: N1(C(=S)NC(=O)/C(=C\c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C1=O)c1c(C)cccc1
• Canonical SMILES: O=C1NC(=S)N(C(=O)/C/1=C/c1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1)c1ccccc1C
• InChI: InChI=1S/C28H25N3O4S/c1-15-7-3-4-10-22(15)31-26(33)21(25(32)29-28(31)36)14-20-16(2)19-13-17-8-5-11-30-12-6-9-18(23(17)30)24(19)35-27(20)34/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,29,32,36)
• InChIKey: UMBHGEQENQILSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164247859
• PubChem CID: 3488332

CALCULATED PROPERTIES

• Acid pKa: 7.2112536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.040624
• LogD (pH = 7.4): 4.656098
• Log P: 5.0542245
• Molar Refractivity: 143.1659 cm^3
• Polarizability: 53.561203 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds