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Chemical ID: 4864338
Chemical ID:
4864338
Name [?]:
5-(2-pyridylmethylene)-2-thioxo-3-[3-(trifluoromethyl)phenyl]-thiazolidin-4-one
SMILES [?]:
c1ccnc(c1)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C16H9F3N2OS2/c17-16(18,19)10-4-3-6-12(8-10)21-14(22)13(24-15(21)23)9-11-5-1-2-7-20-11/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,17,18,6,16,3,20,7,19,5,15,8,9,12,21,22,23,24,4,11,10,13,14/E:(17,18,19)/rA:24nCCCNCCCCCONCSSCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9F3N2OS2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60189 |
Area: | 508.567 |
Solvation: | -3.11229 |
Coulombic: | -41.0629 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.16 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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