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Chemical ID: 7143441
Chemical ID:
7143441
Name [?]:
N-[4-[5-(5-bromo-2-oxo-indolin-3-ylidene)-4-oxo-thiazol-2-yl]aminophenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=C3c4cc(ccc4NC3=O)Br)S2
InChi [?]:
InChI=1/C19H13BrN4O3S/c1-9(25)21-11-3-5-12(6-4-11)22-19-24-18(27)16(28-19)15-13-8-10(20)2-7-14(13)23-17(15)26/h2-8H,1H3,(H,21,25)(H,23,26)(H,22,24,27)
InChi Info:
AuxInfo=1/1/N:1,21,6,10,7,9,22,19,2,20,5,8,18,23,17,16,25,14,12,27,4,11,24,13,3,26,15,28/E:(3,4)(5,6)/rA:28nCCONCCCCCCNCNCOCCCCCCCCNCOBrS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s17s24;d25;s20;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13BrN4O3S |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1648 |
Area: | 601.353 |
Solvation: | -3.86907 |
Coulombic: | -67.3609 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 457.302 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.85 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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