Chemical ID: 7010409

COc1cc(ccc1O)C=C2C(=O)N(C(=Nc3cccc(c3)O)S2)CC=C
Chemical ID:
7010409
Name [?]:
3-allyl-5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-(3-hydroxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)N(C(=Nc3cccc(c3)O)S2)CC=C
InChi [?]:
InChI=1/C20H18N2O4S/c1-3-9-22-19(25)18(11-13-7-8-16(24)17(10-13)26-2)27-20(22)21-14-5-4-6-15(23)12-14/h3-8,10-12,23-24H,1,9H2,2H3
InChi Info:
AuxInfo=1/0/N:27,1,26,19,18,20,6,7,25,4,10,22,5,17,21,8,3,11,12,15,16,14,23,9,13,2,24/rA:27nCOCCCCCCOCCCONCNCCCCCCOSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s11s15;s14;s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N2O4S
All Atoms:45
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.86523
Area:572.075
Solvation:-5.43664
Coulombic:-64.967
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:382.434
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.95
LogP (Chemaxon):4.52

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