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Chemical ID: 6996050
Chemical ID:
6996050
Name [?]:
3-allyl-4-(4-bromophenyl)-N-(2,3-dimethylphenyl)-thiazol-2-imine
SMILES [?]:
Cc1cccc(c1C)N=c2n(c(cs2)c3ccc(cc3)Br)CC=C
InChi [?]:
InChI=1/C20H19BrN2S/c1-4-12-23-19(16-8-10-17(21)11-9-16)13-24-20(23)22-18-7-5-6-14(2)15(18)3/h4-11,13H,1,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:24,1,8,23,4,3,5,16,20,17,19,22,13,2,7,15,18,6,12,10,21,9,11,14/E:(8,9)(10,11)/rA:24nCCCCCCCCNCNCCSCCCCCCBrCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;w9;s10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s18;s11;s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6106 |
Area: | 525.653 |
Solvation: | -1.53077 |
Coulombic: | -17.4254 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.348 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.83 |
LogP (Chemaxon): | 7.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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