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Chemical ID: 6120796
Chemical ID:
6120796
Name [?]:
3-(3-chloro-4-fluoro-phenyl)-5-[(2-ethoxy-1-naphthyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1ccc2ccccc2c1C=C3C(=O)N(C(=S)S3)c4ccc(c(c4)Cl)F
InChi [?]:
InChI=1/C22H15ClFNO2S2/c1-2-27-19-10-7-13-5-3-4-6-15(13)16(19)12-20-21(26)25(22(28)29-20)14-8-9-18(24)17(23)11-14/h3-12H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,10,8,11,6,23,24,5,27,14,7,22,12,13,26,25,4,15,16,19,28,29,18,17,3,20,21/rA:29nCCOCCCCCCCCCCCCCONCSSCCCCCCClF/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s13;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15ClFNO2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4476 |
Area: | 595.63 |
Solvation: | -3.44316 |
Coulombic: | -31.1551 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 443.943 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.78 |
LogP (Chemaxon): | 6.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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