ChemDB: Chemical Search
Download
Chemical ID: 4156584
Chemical ID:
4156584
Name [?]:
ethyl 3-[5-[(2,4-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
CCOC(=O)c1cccc(c1)N2C(=O)C(=Cc3ccc(cc3Cl)Cl)SC2=S
InChi [?]:
InChI=1/C19H13Cl2NO3S2/c1-2-25-18(24)12-4-3-5-14(8-12)22-17(23)16(27-19(22)26)9-11-6-7-13(20)10-15(11)21/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,9,18,19,11,16,21,17,6,20,10,22,15,13,4,26,24,23,12,14,5,3,27,25/rA:27nCCOCOCCCCCCNCOCCCCCCCCClClSCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s20;s15;s12s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13Cl2NO3S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7851 |
Area: | 643.58 |
Solvation: | -2.30444 |
Coulombic: | -40.551 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 438.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.0 |
LogP (Chemaxon): | 5.41 |
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 |
---|