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Chemical ID: 6280837

C=CCn1c2c(cc(cc2sc1=NC(=O)c3ccc(cc3)c4ccccc4)F)F

Chemical ID:

6280837

Name [?]:

N-(3-allyl-4,6-difluoro-benzothiazol-2-ylidene)-4-phenyl-benzamide

SMILES [?]:

C=CCn1c2c(cc(cc2sc1=NC(=O)c3ccc(cc3)c4ccccc4)F)F

InChi [?]:

InChI=1/C23H16F2N2OS/c1-2-12-27-21-19(25)13-18(24)14-20(21)29-23(27)26-22(28)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h2-11,13-14H,1,12H2

InChi Info:

AuxInfo=1/0/N:1,2,25,24,26,23,27,18,20,17,21,3,7,9,22,19,16,8,6,10,5,14,12,28,29,13,4,15,11/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCCNCCCCCCSCNCOCCCCCCCCCCCCFF/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;d23;s24;d25;d22s26;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆F₂N₂OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2702
Area:	582.825
Solvation:	-3.30047
Coulombic:	-35.2679

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	406.449
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.72
LogP (Chemaxon):	7.33

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