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Chemical ID: 7143445
Chemical ID:
7143445
Name [?]:
5-bromo-3-[2-(4-ethylphenyl)amino-4-oxo-thiazol-5-ylidene]-indolin-2-one
SMILES [?]:
CCc1ccc(cc1)NC2=NC(=O)C(=C3c4cc(ccc4NC3=O)Br)S2
InChi [?]:
InChI=1/C19H14BrN3O2S/c1-2-10-3-6-12(7-4-10)21-19-23-18(25)16(26-19)15-13-9-11(20)5-8-14(13)22-17(15)24/h3-9H,2H2,1H3,(H,22,24)(H,21,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,19,5,7,20,17,3,18,6,16,21,15,14,23,12,10,25,9,22,11,24,13,26/E:(3,4)(6,7)/rA:26nCCCCCCCCNCNCOCCCCCCCCNCOBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s18;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14BrN3O2S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7497 |
Area: | 567.608 |
Solvation: | -2.44047 |
Coulombic: | -50.0101 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 428.303 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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