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Chemical ID: 4992238
Chemical ID:
4992238
Name [?]:
5-[(5-bromo-2-methoxy-phenyl)methylene]-3-phenyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1C=C2C(=O)N(C(=Nc3ccccc3)S2)c4ccccc4)Br
InChi [?]:
InChI=1/C23H17BrN2O2S/c1-28-20-13-12-17(24)14-16(20)15-21-22(27)26(19-10-6-3-7-11-19)23(29-21)25-18-8-4-2-5-9-18/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,26,18,20,25,27,17,21,24,28,5,4,7,9,8,6,16,23,3,10,11,14,29,15,13,12,2,22/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCOCCCCCCCCCONCNCCCCCCSCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s10s14;s13;s23;d24;s25;d26;d23s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17BrN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0735 |
Area: | 568.099 |
Solvation: | -3.12897 |
Coulombic: | -34.038 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 465.363 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.51 |
LogP (Chemaxon): | 6.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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