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Chemical ID: 6467841
Chemical ID:
6467841
Name [?]:
5-[(3-chloro-4-methoxy-phenyl)methylene]-2-(4-ethoxyphenyl)imino-3-ethyl-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(c(c2)Cl)OC)SC1=Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H21ClN2O3S/c1-4-24-20(25)19(13-14-6-11-18(26-3)17(22)12-14)28-21(24)23-15-7-9-16(10-8-15)27-5-2/h6-13H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,16,2,27,9,21,25,22,24,10,13,7,8,20,23,12,11,6,4,18,14,19,3,5,15,26,17/E:(7,8)(9,10)/rA:28nCCNCOCCCCCCCCClOCSCNCCCCCCOCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9313 |
Area: | 616.614 |
Solvation: | -4.48409 |
Coulombic: | -39.8764 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.922 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.53 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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