Chemical ID: 5459124

CCCCCOc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3cc(ccc3Cl)Cl
Chemical ID:
5459124
Name [?]:
N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-4-pentoxy-benzamide
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C22H22Cl2N2O2S/c1-2-3-4-11-28-18-8-5-15(6-9-18)21(27)26-22-25-14-19(29-22)13-16-12-17(23)7-10-20(16)24/h5-10,12,14H,2-4,11,13H2,1H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,9,11,25,8,12,26,5,23,21,18,10,22,24,7,19,27,13,16,29,28,17,15,14,6,20/E:(5,6)(8,9)/rA:29nCCCCCOCCCCCCCONCNCCSCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22Cl2N2O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.4114
Area:702.647
Solvation:-4.15479
Coulombic:-36.5657
Bond Count [?]
All:31
Single:22
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:449.394
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.02
LogP (Chemaxon):6.43

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