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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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value