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Chemical ID: 6453704
Chemical ID:
6453704
Name [?]:
7-bromo-3-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-5-methyl-indolin-2-one
SMILES [?]:
Cc1ccc(cc1C)N=C2N(C(=O)C(=C3c4cc(cc(c4NC3=O)Br)C)S2)c5ccc(c(c5)C)C
InChi [?]:
InChI=1/C28H24BrN3O2S/c1-14-10-21-23(26(33)31-24(21)22(29)11-14)25-27(34)32(20-9-7-16(3)18(5)13-20)28(35-25)30-19-8-6-15(2)17(4)12-19/h6-13H,1-5H3,(H,31,33)
InChi Info:
AuxInfo=1/1/N:26,1,35,8,34,3,30,4,29,17,19,6,33,18,2,31,7,32,5,28,16,20,15,21,14,23,12,10,25,9,22,11,24,13,27/rA:35nCCCCCCCCNCNCOCCCCCCCCNCOBrCSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s20;s18;s10s14;s11;s28;d29;s30;d31;d28s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24BrN3O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7597 |
Area: | 651.184 |
Solvation: | -2.51993 |
Coulombic: | -45.7594 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 546.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.65 |
LogP (Chemaxon): | 7.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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