Chemical ID: 4104952

COc1ccc(cc1)N2C3CS(=O)(=O)CC3N(C2=S)c4ccc(cc4)OC
Chemical ID:
4104952
Name [?]:
6,8-bis(4-methoxyphenyl)-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione
SMILES [?]:
COc1ccc(cc1)N2C3CS(=O)(=O)CC3N(C2=S)c4ccc(cc4)OC
InChi [?]:
InChI=1/C19H20N2O4S2/c1-24-15-7-3-13(4-8-15)20-17-11-27(22,23)12-18(17)21(19(20)26)14-5-9-16(25-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,5,7,21,25,4,8,22,24,11,15,6,20,3,23,10,16,18,9,17,13,14,2,26,19,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)/CRV:27.6/rA:27cCOCCCCCCNCCSOOCCNCSCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;d12;s12;s10s15;s16;s9s17;d18;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O4S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:8.65127
Area:586.447
Solvation:-6.0099
Coulombic:-29.9783
Bond Count [?]
All:30
Single:21
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:404.505
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.86
LogP (Chemaxon):1.89

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Descriptor Annotations

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