ChemDB: Chemical Search
Download
Chemical ID: 5378382
Chemical ID:
5378382
Name [?]:
N-[4-(4-chlorophenyl)thiazol-2-yl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES [?]:
CCOc1ccc(cc1)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H17ClN4O3S2/c1-2-28-16-9-5-14(6-10-16)19-25-26-21(29-19)31-12-18(27)24-20-23-17(11-30-20)13-3-7-15(22)8-4-13/h3-11H,2,12H2,1H3,(H,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,26,30,6,8,27,29,5,9,23,16,25,7,28,4,22,17,10,20,13,31,21,19,11,12,18,3,14,24,15/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCOCCCCCCCNNCOSCCONCNCCSCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s13;s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClN4O3S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4564 |
Area: | 722.547 |
Solvation: | -4.60726 |
Coulombic: | -49.66 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 472.97 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.91 |
LogP (Chemaxon): | 5.18 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|