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Chemical ID: 5825790
Chemical ID:
5825790
Name [?]:
5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxy-phenyl]methylene]-3-phenyl-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCCCOc2cc(cc(c2)C)C)C=C3C(=O)N(C(=S)S3)c4ccccc4
InChi [?]:
InChI=1/C29H29NO4S2/c1-4-32-26-18-22(19-27-28(31)30(29(35)36-27)23-9-6-5-7-10-23)11-12-25(26)34-14-8-13-33-24-16-20(2)15-21(3)17-24/h5-7,9-12,15-19H,4,8,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,22,2,34,33,35,12,32,36,7,8,13,11,18,20,16,5,23,19,17,6,31,15,9,4,24,25,28,27,26,3,14,10,29,30/E:(2,3)(6,7)(9,10)(16,17)(20,21)/rA:36nCCOCCCCCCOCCCOCCCCCCCCCCCONCSSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s17;s6;w23;s24;d25;s25;s27;d28;s24s28;s27;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO4S2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4257 |
Area: | 800.845 |
Solvation: | -6.59543 |
Coulombic: | -42.1988 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 519.677 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.34 |
LogP (Chemaxon): | 6.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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