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Chemical ID: 5800335
Chemical ID:
5800335
Name [?]:
5-[[3-methoxy-4-(p-tolylmethoxy)phenyl]methylene]-3-phenyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2OC)C=C3C(=O)N(C(=Nc4ccccc4)S3)c5ccccc5
InChi [?]:
InChI=1/C31H26N2O3S/c1-22-13-15-23(16-14-22)21-36-27-18-17-24(19-28(27)35-2)20-29-30(34)33(26-11-7-4-8-12-26)31(37-29)32-25-9-5-3-6-10-25/h3-20H,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,28,35,27,29,34,36,26,30,33,37,3,7,4,6,12,11,14,18,8,2,5,13,25,32,10,15,19,20,23,24,22,21,16,9,31/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:37nCCCCCCCCOCCCCCCOCCCCONCNCCCCCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s13;w18;s19;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s19s23;s22;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26N2O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9297 |
Area: | 712.729 |
Solvation: | -5.88851 |
Coulombic: | -41.8843 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 506.616 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.51 |
LogP (Chemaxon): | 8.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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