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Chemical ID: 6452952
Chemical ID:
6452952
Name [?]:
5-bromo-3-[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-7-methyl-indolin-2-one
SMILES [?]:
CCc1ccccc1N=C2N(C(=O)C(=C3c4cc(cc(c4NC3=O)C)Br)S2)c5ccccc5CC
InChi [?]:
InChI=1/C28H24BrN3O2S/c1-4-17-10-6-8-12-21(17)30-28-32(22-13-9-7-11-18(22)5-2)27(34)25(35-28)23-20-15-19(29)14-16(3)24(20)31-26(23)33/h6-15H,4-5H2,1-3H3,(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,35,25,2,34,5,31,6,30,4,32,7,29,19,17,20,3,33,18,16,8,28,15,21,14,23,12,10,26,9,22,11,24,13,27/rA:35nCCCCCCCCNCNCOCCCCCCCCNCOCBrSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s20;s18;s10s14;s11;s28;d29;s30;d31;d28s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24BrN3O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5264 |
Area: | 642.863 |
Solvation: | -2.54521 |
Coulombic: | -47.0774 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 546.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.07 |
LogP (Chemaxon): | 7.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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