Chemical ID: 6280859

C=CCn1c2c(cc(cc2sc1=NC(=O)c3ccc(cc3)C#N)F)F
Chemical ID:
6280859
Name [?]:
N-(3-allyl-4,6-difluoro-benzothiazol-2-ylidene)-4-cyano-benzamide
SMILES [?]:
C=CCn1c2c(cc(cc2sc1=NC(=O)c3ccc(cc3)C#N)F)F
InChi [?]:
InChI=1/C18H11F2N3OS/c1-2-7-23-16-14(20)8-13(19)9-15(16)25-18(23)22-17(24)12-5-3-11(10-21)4-6-12/h2-6,8-9H,1,7H2
InChi Info:
AuxInfo=1/0/N:1,2,18,20,17,21,3,7,9,22,19,16,8,6,10,5,14,12,24,25,23,13,4,15,11/E:(3,4)(5,6)/rA:25nCCCNCCCCCCSCNCOCCCCCCCNFF/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;t22;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H11F2N3OS
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.45636
Area:519.002
Solvation:-3.5187
Coulombic:-36.2086
Bond Count [?]
All:27
Single:17
Double:9
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:355.362
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.51
LogP (Chemaxon):5.46

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue