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Chemical ID: 6281629
Chemical ID:
6281629
Name [?]:
N-(3-allyl-4-fluoro-benzothiazol-2-ylidene)-4-phenyl-benzamide
SMILES [?]:
C=CCn1c2c(cccc2sc1=NC(=O)c3ccc(cc3)c4ccccc4)F
InChi [?]:
InChI=1/C23H17FN2OS/c1-2-15-26-21-19(24)9-6-10-20(21)28-23(26)25-22(27)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h2-14H,1,15H2
InChi Info:
AuxInfo=1/0/N:1,2,25,24,26,8,23,27,7,9,18,20,17,21,3,22,19,16,6,10,5,14,12,28,13,4,15,11/E:(4,5)(7,8)(11,12)(13,14)/rA:28nCCCNCCCCCCSCNCOCCCCCCCCCCCCF/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;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17FN2OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8285 |
Area: | 571.411 |
Solvation: | -2.45678 |
Coulombic: | -33.5356 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.56 |
LogP (Chemaxon): | 7.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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