ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7345289

Chemical ID:

7345289

Name [?]:

N-[(2-methoxyphenyl)methyl]-4-(4-tert-butylphenyl)-thiazol-2-amine

SMILES [?]:

CC(C)(C)c1ccc(cc1)c2csc(n2)NCc3ccccc3OC

InChi [?]:

InChI=1/C21H24N2OS/c1-21(2,3)17-11-9-15(10-12-17)18-14-25-20(23-18)22-13-16-7-5-6-8-19(16)24-4/h5-12,14H,13H2,1-4H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,3,4,25,20,21,19,22,7,9,6,10,17,12,8,18,5,11,23,14,2,16,15,24,13/E:(1,2,3)(9,10)(11,12)/rA:25nCCCCCCCCCCCCSCNNCCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₂OS
All Atoms:	49
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7174
Area:	589.392
Solvation:	-3.0174
Coulombic:	-28.5952

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	352.494
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.95
LogP (Chemaxon):	6.11

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