Chemical ID: 6281711

CC(C)(C)c1ccc(cc1)C(=O)N=c2n(c3c(cccc3s2)F)CC=C
Chemical ID:
6281711
Name [?]:
N-(3-allyl-4-fluoro-benzothiazol-2-ylidene)-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N=c2n(c3c(cccc3s2)F)CC=C
InChi [?]:
InChI=1/C21H21FN2OS/c1-5-13-24-18-16(22)7-6-8-17(18)26-20(24)23-19(25)14-9-11-15(12-10-14)21(2,3)4/h5-12H,1,13H2,2-4H3
InChi Info:
AuxInfo=1/0/N:26,1,3,4,25,19,18,20,7,9,6,10,24,8,5,17,21,16,11,14,2,23,13,15,12,22/E:(2,3,4)(9,10)(11,12)/rA:26nCCCCCCCCCCCONCNCCCCCCSFCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;w13;s14;s15;s16;d17;s18;d19;d16s20;s14s21;s17;s15;s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21FN2OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.7193
Area:551.659
Solvation:-2.07217
Coulombic:-32.8136
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:368.469
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.44
LogP (Chemaxon):7.13

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