ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5221372

Chemical ID:

5221372

Name [?]:

4-(2-benzyl-5-methyl-thiazol-4-yl)aniline

SMILES [?]:

Cc1c(nc(s1)Cc2ccccc2)c3ccc(cc3)N

InChi [?]:

InChI=1/C17H16N2S/c1-12-17(14-7-9-15(18)10-8-14)19-16(20-12)11-13-5-3-2-4-6-13/h2-10H,11,18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,11,10,12,9,13,15,19,16,18,7,2,8,14,17,5,3,20,4,6/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCCCNCSCCCCCCCCCCCCCN/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;d11;d8s12;s3;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4434
Area:	484.4
Solvation:	-1.66657
Coulombic:	-24.655

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	280.388
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	3.28
LogP (Chemaxon):	3.82

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