Chemical ID: 4836814

COc1ccc(c(c1)OC)C=C2C(=O)NC(=Nc3cc(cc(c3)Cl)Cl)S2
Chemical ID:
4836814
Name [?]:
2-(3,5-dichlorophenyl)imino-5-[(2,4-dimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)NC(=Nc3cc(cc(c3)Cl)Cl)S2
InChi [?]:
InChI=1/C18H14Cl2N2O3S/c1-24-14-4-3-10(15(9-14)25-2)5-16-17(23)22-18(26-16)21-13-7-11(19)6-12(20)8-13/h3-9H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,11,21,19,23,8,6,20,22,18,3,7,12,13,16,25,24,17,15,14,2,9,26/E:(7,8)(11,12)(19,20)/rA:26nCOCCCCCCOCCCCONCNCCCCCCClClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s20;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14Cl2N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.1538
Area:608.617
Solvation:-4.06165
Coulombic:-43.2823
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:409.287
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.17
LogP (Chemaxon):4.88

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue