Chemical ID: 6463456

Cc1cc(cc(c1)N=C2N(C(=O)C(=C3c4cc(cc(c4NC3=O)C)Br)S2)c5cc(cc(c5)C)C)C
Chemical ID:
6463456
Name [?]:
5-bromo-3-[3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-7-methyl-indolin-2-one
SMILES [?]:
Cc1cc(cc(c1)N=C2N(C(=O)C(=C3c4cc(cc(c4NC3=O)C)Br)S2)c5cc(cc(c5)C)C)C
InChi [?]:
InChI=1/C28H24BrN3O2S/c1-14-6-15(2)9-20(8-14)30-28-32(21-10-16(3)7-17(4)11-21)27(34)25(35-28)23-22-13-19(29)12-18(5)24(22)31-26(23)33/h6-13H,1-5H3,(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,35,33,34,24,3,30,7,5,32,28,18,16,2,4,31,29,19,17,6,27,15,14,20,13,22,11,9,25,8,21,10,23,12,26/E:(1,2)(3,4)(8,9)(10,11)(14,15)(16,17)/rA:35nCCCCCCCNCNCOCCCCCCCCNCOCBrSCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s14s21;d22;s19;s17;s9s13;s10;s27;d28;s29;d30;d27s31;s31;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H24BrN3O2S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:13.5463
Area:646.151
Solvation:-2.60746
Coulombic:-45.539
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:6.44
LogP (Chemaxon):7.64

Name Annotations

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Descriptor Annotations

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