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Chemical ID: 4161320

Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl

Chemical ID:

4161320

Name [?]:

N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-2-(4-methyl-2-tert-butyl-phenoxy)-acetamide

SMILES [?]:

Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C22H22Cl2N2O2S/c1-13-5-8-19(16(9-13)22(2,3)4)28-11-20(27)26-21-25-18(12-29-21)15-7-6-14(23)10-17(15)24/h5-10,12H,11H2,1-4H3,(H,25,26,27)

InChi Info:

AuxInfo=1/1/N:1,9,10,11,3,24,23,4,7,26,13,20,2,25,22,6,27,19,5,14,17,8,29,28,18,16,15,12,21/E:(2,3,4)/rA:29nCCCCCCCCCCCOCCONCNCCSCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s8;s8;s5;s12;s13;d14;s14;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂Cl₂N₂O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1384
Area:	660.811
Solvation:	-4.3819
Coulombic:	-35.8271

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.394
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.8
LogP (Chemaxon):	7.35

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

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

Chemical Mix	Source	External ID	Descriptor	Value