ChemDB: Chemical Search
Download
Chemical ID: 4358250
Chemical ID:
4358250
Name [?]:
3-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxy-phenyl]methylene]-2-imino-8-isopropyl-7-thia-1,5,9-triazabicyclo[4.3.0]nona-5,8-dien-4-one
SMILES [?]:
CC(C)C1=NN2C(=N)C(=Cc3cc(c(c(c3)Cl)OCc4ccc(cc4)F)OC)C(=O)N=C2S1
InChi [?]:
InChI=1/C23H20ClFN4O3S/c1-12(2)22-28-29-20(26)16(21(30)27-23(29)33-22)8-14-9-17(24)19(18(10-14)31-3)32-11-13-4-6-15(25)7-5-13/h4-10,12,26H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,28,21,25,22,24,10,16,12,19,2,20,11,23,9,15,13,14,7,29,4,32,17,26,8,31,5,6,30,27,18,33/E:(1,2)(4,5)(6,7)/rA:33nCCCCNNCNCCCCCCCCClOCCCCCCCFOCCONCS/rB:s1;s2;s2;d4;s5;s6;w7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s18;s19;s20;d21;s22;d23;d20s24;s23;s13;s27;s9;d29;s29;s6d31;s4s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClFN4O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3991 |
Area: | 684.023 |
Solvation: | -5.70147 |
Coulombic: | -54.735 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 486.947 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.91 |
LogP (Chemaxon): | 5.77 |
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 |
---|