Chemical ID: 4920651

Cc1c(sc(n1)n2c(cc(n2)c3ccccc3)c4ccccc4)C(=O)C=Cc5ccccc5
Chemical ID:
4920651
Name [?]:
1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]-3-phenyl-prop-2-en-1-one
SMILES [?]:
Cc1c(sc(n1)n2c(cc(n2)c3ccccc3)c4ccccc4)C(=O)C=Cc5ccccc5
InChi [?]:
InChI=1/C28H21N3OS/c1-20-27(26(32)18-17-21-11-5-2-6-12-21)33-28(29-20)31-25(23-15-9-4-10-16-23)19-24(30-31)22-13-7-3-8-14-22/h2-19H,1H3
InChi Info:
AuxInfo=1/0/N:1,31,15,21,30,32,14,16,20,22,29,33,13,17,19,23,27,26,9,2,28,12,18,10,8,24,3,5,6,11,7,25,4/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:33nCCCSCNNCCCNCCCCCCCCCCCCCOCCCCCCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s8;s18;d19;s20;d21;d18s22;s3;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H21N3OS
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.5639
Area:681.079
Solvation:-3.46304
Coulombic:-24.6202
Bond Count [?]
All:37
Single:22
Double:15
Rotors:6
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:447.552
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.51
LogP (Chemaxon):6.68

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Descriptor Annotations

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