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Chemical ID: 6461888
Chemical ID:
6461888
Name [?]:
ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1OC)C=C2C(=O)NC(=Nc3cccc(c3Cl)Cl)S2
InChi [?]:
InChI=1/C21H18Cl2N2O5S/c1-3-29-18(26)11-30-15-8-7-12(9-16(15)28-2)10-17-20(27)25-21(31-17)24-14-6-4-5-13(22)19(14)23/h4-10H,3,11H2,1-2H3,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,15,2,25,26,24,10,9,12,16,6,11,27,23,8,13,17,4,28,18,21,30,29,22,20,5,19,14,3,7,31/rA:31nCCOCOCOCCCCCCOCCCCONCNCCCCCCClClS/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;s27;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18Cl2N2O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7324 |
Area: | 705.716 |
Solvation: | -6.91055 |
Coulombic: | -61.9443 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 481.349 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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