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Chemical ID: 4920651
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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