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Chemical ID: 6886386
Chemical ID:
6886386
Name [?]:
N-[4-(4-bromophenyl)thiazol-2-yl]-3-(4-propoxyphenyl)-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H19BrN2O2S/c1-2-13-26-18-10-3-15(4-11-18)5-12-20(25)24-21-23-19(14-27-21)16-6-8-17(22)9-7-16/h3-12,14H,2,13H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,7,9,11,22,26,23,25,6,10,12,3,19,8,21,24,5,18,13,16,27,17,15,14,4,20/E:(3,4)(6,7)(8,9)(10,11)/rA:27nCCCOCCCCCCCCCONCNCCSCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19BrN2O2S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7645 |
Area: | 625.78 |
Solvation: | -3.88001 |
Coulombic: | -36.3481 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 443.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.59 |
LogP (Chemaxon): | 6.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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