ChemDB: Chemical Search
Download
Chemical ID: 4449616
Chemical ID:
4449616
Name [?]:
[4-amino-3-(4-ethoxyphenyl)-2-thioxo-thiazol-5-yl]-(4-methylpiperazin-1-yl)-methanone
SMILES [?]:
CCOc1ccc(cc1)n2c(c(sc2=S)C(=O)N3CCN(CC3)C)N
InChi [?]:
InChI=1/C17H22N4O2S2/c1-3-23-13-6-4-12(5-7-13)21-15(18)14(25-17(21)24)16(22)20-10-8-19(2)9-11-20/h4-7H,3,8-11,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,6,8,5,9,20,22,19,23,7,4,12,11,16,14,25,21,18,10,17,3,15,13/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCOCCCCCCNCCSCSCONCCNCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10s13;d14;s12;d16;s16;s18;s19;s20;s21;s18s22;s21;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O2S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0321 |
Area: | 569.262 |
Solvation: | -3.19943 |
Coulombic: | -53.5308 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.514 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.18 |
LogP (Chemaxon): | 1.89 |
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 |
---|