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Chemical ID: 5560601
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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