ChemDB: Chemical Search
Download
Chemical ID: 7140022
Chemical ID:
7140022
Name [?]:
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(p-tolylmethylene)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)NC(=Nc3ccc(c(c3)C(F)(F)F)Cl)S2
InChi [?]:
InChI=1/C18H12ClF3N2OS/c1-10-2-4-11(5-3-10)8-15-16(25)24-17(26-15)23-12-6-7-14(19)13(9-12)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,16,17,8,20,2,5,15,19,18,9,10,13,21,25,22,23,24,14,12,11,26/E:(2,3)(4,5)(20,21,22)/rA:26nCCCCCCCCCCONCNCCCCCCCFFFClS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s18;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClF3N2OS |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0847 |
Area: | 556.286 |
Solvation: | -2.82241 |
Coulombic: | -47.6046 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 396.815 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.08 |
LogP (Chemaxon): | 6.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|