Chemical ID: 6164570

CCOc1cc(ccc1OCC=C)C=C2C(=O)NC(=Nc3ccccc3)S2
Chemical ID:
6164570
Name [?]:
5-[(4-allyloxy-3-ethoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCC=C)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C21H20N2O3S/c1-3-12-26-17-11-10-15(13-18(17)25-4-2)14-19-20(24)23-21(27-19)22-16-8-6-5-7-9-16/h3,5-11,13-14H,1,4,12H2,2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:13,1,12,2,24,23,25,22,26,7,8,11,5,14,6,21,9,4,15,16,19,20,18,17,3,10,27/E:(6,7)(8,9)/rA:27nCCOCCCCCCOCCCCCCONCNCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.2635
Area:617.607
Solvation:-5.17667
Coulombic:-45.3174
Bond Count [?]
All:29
Single:19
Double:10
Rotors:7
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:380.461
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.69
LogP (Chemaxon):4.93

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Descriptor Annotations

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