Chemical ID: 4854824

COc1ccc(c(c1)C=C2C(=O)N=C(S2)Nc3cccc(c3Cl)Cl)OC
Chemical ID:
4854824
Name [?]:
2-(2,3-dichlorophenyl)amino-5-[(2,5-dimethoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)N=C(S2)Nc3cccc(c3Cl)Cl)OC
InChi [?]:
InChI=1/C18H14Cl2N2O3S/c1-24-11-6-7-14(25-2)10(8-11)9-15-17(23)22-18(26-15)21-13-5-3-4-12(19)16(13)20/h3-9H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,19,20,18,4,5,8,9,7,3,21,17,6,10,22,11,14,24,23,16,13,12,2,25,15/rA:26nCOCCCCCCCCCONCSNCCCCCCClClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s22;s21;s6;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14Cl2N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.507
Area:592.985
Solvation:-4.31763
Coulombic:-44.4326
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:409.287
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.43
LogP (Chemaxon):4.73

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