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Chemical ID: 6455790
Chemical ID:
6455790
Name [?]:
7-bromo-3-[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-1,5-dimethyl-indolin-2-one
SMILES [?]:
CCc1ccccc1N=C2N(C(=O)C(=C3c4cc(cc(c4N(C3=O)C)Br)C)S2)c5ccccc5CC
InChi [?]:
InChI=1/C29H26BrN3O2S/c1-5-18-11-7-9-13-22(18)31-29-33(23-14-10-8-12-19(23)6-2)28(35)26(36-29)24-20-15-17(3)16-21(30)25(20)32(4)27(24)34/h7-16H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,27,25,2,35,5,32,6,31,4,33,7,30,17,19,18,3,34,16,20,8,29,15,21,14,23,12,10,26,9,22,11,24,13,28/rA:36nCCCCCCCCNCNCOCCCCCCCCNCOCBrCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s22;s20;s18;s10s14;s11;s29;d30;s31;d32;d29s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26BrN3O2S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9143 |
Area: | 653.603 |
Solvation: | -2.42579 |
Coulombic: | -43.0782 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 560.506 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.42 |
LogP (Chemaxon): | 7.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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