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Chemical ID: 6453871
Chemical ID:
6453871
Name [?]:
5-bromo-3-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one
SMILES [?]:
Cc1ccc(cc1C)N=C2N(C(=O)C(=C3c4cc(ccc4N(C3=O)C)Br)S2)c5ccc(c(c5)C)C
InChi [?]:
InChI=1/C28H24BrN3O2S/c1-15-6-9-20(12-17(15)3)30-28-32(21-10-7-16(2)18(4)13-21)27(34)25(35-28)24-22-14-19(29)8-11-23(22)31(5)26(24)33/h6-14H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,35,8,34,25,3,30,19,4,29,20,6,33,17,2,31,7,32,18,5,28,16,21,15,14,23,12,10,26,9,22,11,24,13,27/rA:35nCCCCCCCCNCNCOCCCCCCCCNCOCBrSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s22;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: | 13.5892 |
Area: | 650.443 |
Solvation: | -2.67189 |
Coulombic: | -41.2257 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 546.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.36 |
LogP (Chemaxon): | 7.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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