ChemDB: Chemical Search
Download
Chemical ID: 6282205
Chemical ID:
6282205
Name [?]:
N-(4,6-difluoro-3-prop-2-ynyl-benzothiazol-2-ylidene)-4-indolin-1-ylsulfonyl-benzamide
SMILES [?]:
C#CCn1c2c(cc(cc2sc1=NC(=O)c3ccc(cc3)S(=O)(=O)N4CCc5c4cccc5)F)F
InChi [?]:
InChI=1/C25H17F2N3O3S2/c1-2-12-29-23-20(27)14-18(26)15-22(23)34-25(29)28-24(31)17-7-9-19(10-8-17)35(32,33)30-13-11-16-5-3-4-6-21(16)30/h1,3-10,14-15H,11-13H2
InChi Info:
AuxInfo=1/0/N:1,2,32,31,33,30,17,21,18,20,27,3,26,7,9,28,16,8,19,6,29,10,5,14,12,34,35,13,4,25,15,23,24,11,22/E:(7,8)(9,10)(32,33)/CRV:35.6/rA:35cCCCNCCCCCCSCNCOCCCCCCSOONCCCCCCCCFF/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;d22;d22;s22;s25;s26;s27;s25s28;d29;s30;d31;d28s32;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H17F2N3O3S2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5826 |
Area: | 671.669 |
Solvation: | -5.20913 |
Coulombic: | -40.2059 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 509.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.54 |
LogP (Chemaxon): | 5.96 |
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 |
---|