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Chemical ID: 6455705
Chemical ID:
6455705
Name [?]:
5-[(3-bromo-4-methoxy-phenyl)methylene]-3-(p-tolyl)-2-(p-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(c(c3)Br)OC)S2)c4ccc(cc4)C
InChi [?]:
InChI=1/C25H21BrN2O2S/c1-16-4-9-19(10-5-16)27-25-28(20-11-6-17(2)7-12-20)24(29)23(31-25)15-18-8-13-22(30-3)21(26)14-18/h4-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,23,3,7,27,29,16,4,6,26,30,17,20,14,2,28,15,5,25,19,18,13,11,9,21,8,10,12,22,24/E:(4,5)(6,7)(9,10)(11,12)/rA:31nCCCCCCCNCNCOCCCCCCCCBrOCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s22;s9s13;s10;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21BrN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7747 |
Area: | 606.586 |
Solvation: | -3.38992 |
Coulombic: | -33.4689 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 493.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.39 |
LogP (Chemaxon): | 7.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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