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Chemical ID: 7132121
Chemical ID:
7132121
Name [?]:
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylene]-3-(3-hydroxyphenyl)-thiazolidine-2,4-dione
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2Cl)C=C3C(=O)N(C(=O)S3)c4cccc(c4)O
InChi [?]:
InChI=1/C25H20ClNO5S/c1-2-31-22-12-16(10-11-21(22)32-15-17-6-3-4-9-20(17)26)13-23-24(29)27(25(30)33-23)18-7-5-8-19(28)14-18/h3-14,28H,2,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,29,13,28,30,16,7,8,5,19,32,11,6,12,27,31,17,9,4,20,21,24,18,23,33,22,25,3,10,26/rA:33nCCOCCCCCCOCCCCCCCClCCCONCOSCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s6;w19;s20;d21;s21;s23;d24;s20s24;s23;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20ClNO5S |
All Atoms: | 53 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6512 |
Area: | 717.386 |
Solvation: | -6.28347 |
Coulombic: | -60.5011 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.949 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.05 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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