Chemical ID: 4920659

Cc1c(sc(n1)n2c(cc(n2)c3ccccc3)c4ccccc4)C(=O)C=Cc5ccc(cc5)Cl
Chemical ID:
4920659
Name [?]:
3-(4-chlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]-prop-2-en-1-one
SMILES [?]:
Cc1c(sc(n1)n2c(cc(n2)c3ccccc3)c4ccccc4)C(=O)C=Cc5ccc(cc5)Cl
InChi [?]:
InChI=1/C28H20ClN3OS/c1-19-27(26(33)17-14-20-12-15-23(29)16-13-20)34-28(30-19)32-25(22-10-6-3-7-11-22)18-24(31-32)21-8-4-2-5-9-21/h2-18H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,21,14,16,20,22,13,17,19,23,29,33,27,30,32,26,9,2,28,12,18,31,10,8,24,3,5,34,6,11,7,25,4/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:34nCCCSCNNCCCNCCCCCCCCCCCCCOCCCCCCCCCl/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;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H20ClN3OS
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:14.5514
Area:716.737
Solvation:-3.367
Coulombic:-24.8701
Bond Count [?]
All:38
Single:23
Double:15
Rotors:6
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:481.997
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:7.13
LogP (Chemaxon):7.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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