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Chemical ID: 7139939
Chemical ID:
7139939
Name [?]:
3-(4-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-phenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)N(C(=O)S2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H14ClNO4S/c1-2-24-15-9-11(3-8-14(15)21)10-16-17(22)20(18(23)25-16)13-6-4-12(19)5-7-13/h3-10,21H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,21,23,20,24,8,5,11,6,22,19,9,4,12,13,16,25,15,10,14,17,3,18/E:(4,5)(6,7)/rA:25nCCOCCCCCCOCCCONCOSCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClNO4S |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23656 |
Area: | 568.124 |
Solvation: | -4.96655 |
Coulombic: | -51.7298 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.827 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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