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Chemical ID: 4104952
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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