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Chemical ID: 6403102
Chemical ID:
6403102
Name [?]:
5-[(3-chloro-4-ethoxy-phenyl)methylene]-2-(4-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1Cl)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C18H14ClFN2O2S/c1-2-24-15-8-3-11(9-14(15)19)10-16-17(23)22-18(25-16)21-13-6-4-12(20)5-7-13/h3-10H,2H2,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,22,19,23,5,8,11,7,21,18,9,4,12,13,16,10,24,17,15,14,3,25/E:(4,5)(6,7)/rA:25nCCOCCCCCCClCCCONCNCCCCCCFS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClFN2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0871 |
Area: | 570.16 |
Solvation: | -4.16687 |
Coulombic: | -40.0509 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.833 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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