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Chemical ID: 5424718
Chemical ID:
5424718
Name [?]:
3-(1-adamantyl)-5-[(4-chlorophenyl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)Cl)S2)C45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C27H27ClN2O2S/c1-32-23-8-6-22(7-9-23)29-26-30(27-14-18-10-19(15-27)12-20(11-18)16-27)25(31)24(33-26)13-17-2-4-21(28)5-3-17/h2-9,13,18-20H,10-12,14-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,21,18,20,5,7,4,8,27,30,32,15,29,25,33,16,28,26,31,19,6,3,14,12,10,24,22,9,11,13,2,23/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(14,15,16)(18,19,20)/rA:33nCOCCCCCCNCNCOCCCCCCCCClSCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s10s14;s11;s24;s25;s26;s27;s24s28;s28;s30;s26s31;s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN2O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7845 |
Area: | 628.989 |
Solvation: | -2.94019 |
Coulombic: | -34.4606 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 479.034 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.65 |
LogP (Chemaxon): | 6.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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