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Chemical ID: 7143429
Chemical ID:
7143429
Name [?]:
1-acetyl-3-[2-(4-ethylphenyl)amino-4-oxo-thiazol-5-ylidene]-indolin-2-one
SMILES [?]:
CCc1ccc(cc1)NC2=NC(=O)C(=C3c4ccccc4N(C3=O)C(=O)C)S2
InChi [?]:
InChI=1/C21H17N3O3S/c1-3-13-8-10-14(11-9-13)22-21-23-19(26)18(28-21)17-15-6-4-5-7-16(15)24(12(2)25)20(17)27/h4-11H,3H2,1-2H3,(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,27,2,18,19,17,20,4,8,5,7,25,3,6,16,21,15,14,12,23,10,9,11,22,26,13,24,28/E:(8,9)(10,11)/rA:28nCCCCCCCCNCNCOCCCCCCCCNCOCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s22;d25;s25;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O3S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8876 |
Area: | 585.912 |
Solvation: | -2.76024 |
Coulombic: | -53.9976 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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