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Chemical ID: 5520343
Chemical ID:
5520343
Name [?]:
2-anilino-5-[(3-chloro-5-ethoxy-4-hydroxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1cc(cc(c1O)Cl)C=C2C(=O)N=C(S2)Nc3ccccc3
InChi [?]:
InChI=1/C18H15ClN2O3S/c1-2-24-14-9-11(8-13(19)16(14)22)10-15-17(23)21-18(25-15)20-12-6-4-3-5-7-12/h3-10,22H,2H2,1H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,21,25,7,5,12,6,20,8,4,13,9,14,17,11,19,16,10,15,3,18/E:(4,5)(6,7)/rA:25nCCOCCCCCCOClCCCONCSNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;s6;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75844 |
Area: | 570.538 |
Solvation: | -4.50502 |
Coulombic: | -53.0835 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.842 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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