Chemical ID: 5560601

CCOc1cc(cc(c1O)CC=C)C=C2C(=O)NC(=Nc3ccccc3C)S2
Chemical ID:
5560601
Name [?]:
5-[(3-allyl-5-ethoxy-4-hydroxy-phenyl)methylene]-2-(o-tolylimino)thiazolidin-4-one
SMILES [?]:
CCOc1cc(cc(c1O)CC=C)C=C2C(=O)NC(=Nc3ccccc3C)S2
InChi [?]:
InChI=1/C22H22N2O3S/c1-4-8-16-11-15(12-18(20(16)25)27-5-2)13-19-21(26)24-22(28-19)23-17-10-7-6-9-14(17)3/h4,6-7,9-13,25H,1,5,8H2,2-3H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:13,1,27,12,2,24,23,11,25,22,7,5,14,26,6,8,21,4,15,9,16,19,20,18,10,17,3,28/rA:28nCCOCCCCCCOCCCCCCONCNCCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;s11;d12;s6;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s26;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.4021
Area:627.615
Solvation:-4.28825
Coulombic:-54.342
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:394.488
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.33
LogP (Chemaxon):5.67

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Descriptor Annotations

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