Chemical ID: 6453704

Cc1ccc(cc1C)N=C2N(C(=O)C(=C3c4cc(cc(c4NC3=O)Br)C)S2)c5ccc(c(c5)C)C
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

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