ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3855835

Chemical ID:

3855835

Name [?]:

N-[4-(4-methoxyphenyl)thiazol-2-yl]-N-methyl-propanamide

SMILES [?]:

CCC(=O)N(C)c1nc(cs1)c2ccc(cc2)OC

InChi [?]:

InChI=1/C14H16N2O2S/c1-4-13(17)16(2)14-15-12(9-19-14)10-5-7-11(18-3)8-6-10/h5-9H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,6,19,2,13,17,14,16,10,12,15,9,3,7,8,5,4,18,11/E:(5,6)(7,8)/rA:19nCCCONCCNCCSCCCCCCOC/rB:s1;s2;d3;s3;s5;s5;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆N₂O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.98683
Area:	469.144
Solvation:	-3.74176
Coulombic:	-28.8853

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	276.355
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.42
LogP (Chemaxon):	2.86

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