ChemDB: Chemical Search
Download
Chemical ID: 6622018
Chemical ID:
6622018
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C(F)(F)F
InChi [?]:
InChI=1/C18H11F3N2O3S/c19-18(20,21)11-2-1-3-12(8-11)22-17-23-16(24)15(27-17)7-10-4-5-13-14(6-10)26-9-25-13/h1-8H,9H2,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,19,13,4,21,14,3,5,17,18,12,10,8,24,25,26,27,7,9,11,22,20,23/E:(19,20,21)/rA:27nCCCCCCNCNCOCCCCCCCCOCOSCFFF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s8s12;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11F3N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60996 |
Area: | 552.664 |
Solvation: | -4.20665 |
Coulombic: | -63.2639 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 392.353 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.77 |
LogP (Chemaxon): | 4.92 |
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 |
---|