ChemDB: Chemical Search
Download
Chemical ID: 6496577
Chemical ID:
6496577
Name [?]:
3-thiazol-2-yl-1-[4-[[4-(thiazol-2-ylcarbamoylamino)phenyl]methyl]phenyl]-urea
SMILES [?]:
c1cc(ccc1Cc2ccc(cc2)NC(=O)Nc3nccs3)NC(=O)Nc4nccs4
InChi [?]:
InChI=1/C21H18N6O2S2/c28-18(26-20-22-9-11-30-20)24-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)25-19(29)27-21-23-10-12-31-21/h1-12H,13H2,(H2,22,24,26,28)(H2,23,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,5,9,13,2,4,10,12,29,20,30,21,7,6,8,3,11,24,15,27,18,28,19,23,14,26,17,25,16,31,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/gE:(1,2)/rA:31nCCCCCCCCCCCCCNCONCNCCSNCONCNCCS/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;s18s21;s3;s23;d24;s24;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N6O2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8529 |
Area: | 688.892 |
Solvation: | -5.36936 |
Coulombic: | -77.6715 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 450.539 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 1.63 |
LogP (Chemaxon): | 5.57 |
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 |
---|