ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5645455

Chemical ID:

5645455

Name [?]:

N-[4-(4-ethylphenyl)thiazol-2-yl]acetamide

SMILES [?]:

CCc1ccc(cc1)c2csc(n2)NC(=O)C

InChi [?]:

InChI=1/C13H14N2OS/c1-3-10-4-6-11(7-5-10)12-8-17-13(15-12)14-9(2)16/h4-8H,3H2,1-2H3,(H,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,17,2,4,8,5,7,10,15,3,6,9,12,14,13,16,11/E:(4,5)(6,7)/rA:17nCCCCCCCCCCSCNNCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.5966
Area:	440.321
Solvation:	-2.41143
Coulombic:	-26.3411

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	246.329
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.01
LogP (Chemaxon):	3.58

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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