ChemDB: Chemical Search
Download
Chemical ID: 7140141
Chemical ID:
7140141
Name [?]:
2-(3-chloro-4-fluoro-phenyl)imino-5-[(2,4-dimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)NC(=Nc3ccc(c(c3)Cl)F)S2
InChi [?]:
InChI=1/C18H14ClFN2O3S/c1-24-12-5-3-10(15(9-12)25-2)7-16-17(23)22-18(26-16)21-11-4-6-14(20)13(19)8-11/h3-9H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,5,19,4,20,11,23,8,6,18,3,22,21,7,12,13,16,24,25,17,15,14,2,9,26/rA:26nCOCCCCCCOCCCCONCNCCCCCCClFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClFN2O3S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.25525 |
Area: | 577.504 |
Solvation: | -5.18236 |
Coulombic: | -46.2278 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.833 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.5 |
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 |
---|