Chemical ID: 3855973

COc1ccc(cc1)c2csc(n2)N(CCc3ccc(c(c3)OC)OC)C(=O)CCl
Chemical ID:
3855973
Name [?]:
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)thiazol-2-yl]-acetamide
SMILES [?]:
COc1ccc(cc1)c2csc(n2)N(CCc3ccc(c(c3)OC)OC)C(=O)CCl
InChi [?]:
InChI=1/C22H23ClN2O4S/c1-27-17-7-5-16(6-8-17)18-14-30-22(24-18)25(21(26)13-23)11-10-15-4-9-19(28-2)20(12-15)29-3/h4-9,12,14H,10-11,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,24,18,5,7,4,8,19,16,15,22,29,10,17,6,3,9,20,21,27,12,30,13,14,28,2,25,23,11/E:(5,6)(7,8)/rA:30nCOCCCCCCCCSCNNCCCCCCCCOCOCCOCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s14;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23ClN2O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.43585
Area:675.004
Solvation:-7.43925
Coulombic:-44.484
Bond Count [?]
All:32
Single:23
Double:9
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:446.948
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.84
LogP (Chemaxon):4.35

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