ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4766156

Chemical ID:

4766156

Name [?]:

2,4-bis(4-methoxyphenyl)thiazole

SMILES [?]:

COc1ccc(cc1)c2csc(n2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C17H15NO2S/c1-19-14-7-3-12(4-8-14)16-11-21-17(18-16)13-5-9-15(20-2)10-6-13/h3-11H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,5,7,15,19,4,8,16,18,10,6,14,3,17,9,12,13,2,20,11/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCOCCCCCCCCSCNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅NO₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.68355
Area:	501.946
Solvation:	-3.8651
Coulombic:	-22.1186

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.373
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.22
LogP (Chemaxon):	4.27

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