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Chemical ID: 7142507
Chemical ID:
7142507
Name [?]:
3-(4-butylphenyl)-5-[(2-chloro-6-fluoro-phenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N2C(=O)C(=Cc3c(cccc3Cl)F)SC2=S
InChi [?]:
InChI=1/C20H17ClFNOS2/c1-2-3-5-13-8-10-14(11-9-13)23-19(24)18(26-20(23)25)12-15-16(21)6-4-7-17(15)22/h4,6-12H,2-3,5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,19,4,20,18,6,10,7,9,15,5,8,16,21,17,14,12,25,22,23,11,13,26,24/E:(8,9)(10,11)/rA:26nCCCCCCCCCCNCOCCCCCCCCClFSCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s17;s14;s11s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClFNOS2 |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.9593 |
Area: | 609.776 |
Solvation: | -2.28513 |
Coulombic: | -25.2165 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 6.22 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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