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Chemical ID: 4153783

CCc1ccc(cc1)OCCCC(=O)Nc2nc(cs2)c3ccc(cc3)Br

Chemical ID:

4153783

Name [?]:

N-[4-(4-bromophenyl)thiazol-2-yl]-4-(4-ethylphenoxy)-butanamide

SMILES [?]:

CCc1ccc(cc1)OCCCC(=O)Nc2nc(cs2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C21H21BrN2O2S/c1-2-15-5-11-18(12-6-15)26-13-3-4-20(25)24-21-23-19(14-27-21)16-7-9-17(22)10-8-16/h5-12,14H,2-4,13H2,1H3,(H,23,24,25)

InChi Info:

AuxInfo=1/1/N:1,2,11,12,4,8,22,26,23,25,5,7,10,19,3,21,24,6,18,13,16,27,17,15,14,9,20/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCOCCCCONCNCCSCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁BrN₂O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0262
Area:	648.772
Solvation:	-4.19313
Coulombic:	-34.7991

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.374
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.73
LogP (Chemaxon):	6.31

Name Annotations

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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