bis({[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl})-1,2-thiazole-4-carbonitrile

• ChemBase ID: 80790
• Molecular Formular: C32H34N6O10S3
• Molecular Mass: 758.84156
• Monoisotopic Mass: 758.14985432
• SMILES: [N+](=O)(c1c(c(c(c(c1C)C(=O)CSc1nsc(c1C#N)SCC(=O)c1c(c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C)[N+](=O)[O-])C(C)(C)C)[O-]
• Canonical SMILES: N#Cc1c(nsc1SCC(=O)c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C)SCC(=O)c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C
• InChI: InChI=1S/C32H34N6O10S3/c1-14-21(15(2)26(36(43)44)23(31(5,6)7)25(14)35(41)42)19(39)12-49-29-18(11-33)30(51-34-29)50-13-20(40)22-16(3)27(37(45)46)24(32(8,9)10)28(17(22)4)38(47)48/h12-13H2,1-10H3
• InChIKey: PXPHEDVVQOZVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl})-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: bis({[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl})-1,2-thiazole-4-carbonitrile
• Synonyms: 3,5-di({2-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]-2-oxoethyl}thio)isothiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD00117991
• PubChem SID: 162067910
• PubChem CID: 2776599

CALCULATED PROPERTIES

• Acid pKa: 14.097035
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 9.561354
• LogD (pH = 7.4): 9.561355
• Log P: 9.561355
• Molar Refractivity: 199.6058 cm^3
• Polarizability: 72.1304 Å^3
• Polar Surface Area: 254.1 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false