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Chemical ID: 7143433
Chemical ID:
7143433
Name [?]:
2-[3-[2-(4-acetamidophenyl)amino-4-oxo-thiazol-5-ylidene]-2-oxo-indolin-1-yl]acetic acid
SMILES [?]:
CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=C3c4ccccc4N(C3=O)CC(=O)O)S2
InChi [?]:
InChI=1/C21H16N4O5S/c1-11(26)22-12-6-8-13(9-7-12)23-21-24-19(29)18(31-21)17-14-4-2-3-5-15(14)25(20(17)30)10-16(27)28/h2-9H,10H2,1H3,(H,22,26)(H,27,28)(H,23,24,29)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,6,10,7,9,27,2,5,8,18,23,28,17,16,14,25,12,4,11,13,24,3,29,30,15,26,31/E:(6,7)(8,9)(27,28)/rA:31nCCONCCCCCCNCNCOCCCCCCCCNCOCCOOS/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;s24;s27;d28;s28;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N4O5S |
All Atoms: | 47 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.821 |
Area: | 641.469 |
Solvation: | -5.21573 |
Coulombic: | -89.2991 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 436.442 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 0.58 |
LogP (Chemaxon): | 1.72 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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