ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4858143

Chemical ID:

4858143

Name [?]:

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

SMILES [?]:

CC(=O)Nc1nc(cs1)c2ccc(cc2)OC

InChi [?]:

InChI=1/C12H12N2O2S/c1-8(15)13-12-14-11(7-17-12)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,17,11,15,12,14,8,2,10,13,7,5,4,6,3,16,9/E:(3,4)(5,6)/rA:17nCCONCNCCSCCCCCCOC/rB:s1;d2;s2;s4;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s13;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.95247
Area:	428.304
Solvation:	-3.75512
Coulombic:	-32.3696

Bond Count [?]

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

Chemical Properties

Molecular Weight:	248.302
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.03
LogP (Chemaxon):	2.46

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

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Chemical Mix	Source	External ID	Descriptor	Value