Chemical ID: 6886386

CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Br
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

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Descriptor Annotations

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