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Chemical ID: 7005090
Chemical ID:
7005090
Name [?]:
2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)NC(=Nc3cccc(c3C)C)S2
InChi [?]:
InChI=1/C20H20N2O3S/c1-4-25-17-10-14(8-9-16(17)23)11-18-19(24)22-20(26-18)21-15-7-5-6-12(2)13(15)3/h5-11,23H,4H2,1-3H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,24,2,20,21,19,7,8,5,11,22,23,6,18,9,4,12,13,16,17,15,10,14,3,26/rA:26nCCOCCCCCCOCCCONCNCCCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s22;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2232 |
Area: | 583.714 |
Solvation: | -4.36963 |
Coulombic: | -52.2635 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 368.45 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.69 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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