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Chemical ID: 6281711
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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