Chemical ID: 6452952

CCc1ccccc1N=C2N(C(=O)C(=C3c4cc(cc(c4NC3=O)C)Br)S2)c5ccccc5CC
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

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Descriptor Annotations

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