Chemical ID: 5827289

CCc1ccccc1N2C(=O)C(=Cc3ccc(c(c3)OC)OCC=C)SC2=S
Chemical ID:
5827289
Name [?]:
5-[(4-allyloxy-3-methoxy-phenyl)methylene]-3-(2-ethylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCc1ccccc1N2C(=O)C(=Cc3ccc(c(c3)OC)OCC=C)SC2=S
InChi [?]:
InChI=1/C22H21NO3S2/c1-4-12-26-18-11-10-15(13-19(18)25-3)14-20-21(24)23(22(27)28-20)17-9-7-6-8-16(17)5-2/h4,6-11,13-14H,1,5,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:25,1,21,24,2,5,6,4,7,15,16,23,19,13,14,3,8,17,18,12,10,27,9,11,20,22,28,26/rA:28nCCCCCCCCNCOCCCCCCCCOCOCCCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s23;d24;s12;s9s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21NO3S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.4268
Area:618.909
Solvation:-5.04597
Coulombic:-35.878
Bond Count [?]
All:30
Single:20
Double:10
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:411.539
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.26
LogP (Chemaxon):5.59

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Descriptor Annotations

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