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Chemical ID: 4344133
Chemical ID:
4344133
Name [?]:
5-bromo-3-[2-(3,4-dimethylphenyl)amino-4-oxo-thiazol-5-ylidene]-indolin-2-one
SMILES [?]:
Cc1ccc(cc1C)NC2=NC(=O)C(=C3c4cc(ccc4NC3=O)Br)S2
InChi [?]:
InChI=1/C19H14BrN3O2S/c1-9-3-5-12(7-10(9)2)21-19-23-18(25)16(26-19)15-13-8-11(20)4-6-14(13)22-17(15)24/h3-8H,1-2H3,(H,22,24)(H,21,23,25)
InChi Info:
AuxInfo=1/1/N:1,8,3,19,4,20,6,17,2,7,18,5,16,21,15,14,23,12,10,25,9,22,11,24,13,26/rA:26nCCCCCCCCNCNCOCCCCCCCCNCOBrS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;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: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6166 |
Area: | 563.313 |
Solvation: | -2.46621 |
Coulombic: | -49.4324 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 428.303 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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