Chemical ID: 4867898

COc1ccc(c(c1)C=C2C(=O)NC(=Nc3cc(cc(c3)Cl)Cl)S2)OC
Chemical ID:
4867898
Name [?]:
2-(3,5-dichlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)NC(=Nc3cc(cc(c3)Cl)Cl)S2)OC
InChi [?]:
InChI=1/C18H14Cl2N2O3S/c1-24-14-3-4-15(25-2)10(5-14)6-16-17(23)22-18(26-16)21-13-8-11(19)7-12(20)9-13/h3-9H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,4,5,8,9,19,17,21,7,18,20,16,3,6,10,11,14,23,22,15,13,12,2,25,24/E:(8,9)(11,12)(19,20)/rA:26nCOCCCCCCCCCONCNCCCCCCClClSOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s18;s10s14;s6;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14Cl2N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.5862
Area:606.163
Solvation:-4.56785
Coulombic:-42.6585
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