Chemical ID: 5271375

COc1ccc(cc1)C=Cc2nc3n(n2)c(=O)c(=Cc4cc(ccc4OC)OC)s3
Chemical ID:
5271375
Name [?]:
3-[(2,5-dimethoxyphenyl)methylene]-7-[2-(4-methoxyphenyl)vinyl]-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8-dien-4-one
SMILES [?]:
COc1ccc(cc1)C=Cc2nc3n(n2)c(=O)c(=Cc4cc(ccc4OC)OC)s3
InChi [?]:
InChI=1/C22H19N3O4S/c1-27-16-7-4-14(5-8-16)6-11-20-23-22-25(24-20)21(26)19(30-22)13-15-12-17(28-2)9-10-18(15)29-3/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,5,7,9,4,8,23,24,10,21,19,6,20,3,22,25,18,11,16,13,12,15,14,17,2,28,26,30/E:(4,5)(7,8)/rA:30nCOCCCCCCCCCNCNNCOCCCCCCCCOCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d11s14;s14;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;s26;s22;s28;s13s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N3O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.18664
Area:620.153
Solvation:-6.31718
Coulombic:-45.3957
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:421.47
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.87
LogP (Chemaxon):4.82

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Descriptor Annotations

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