ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6332113

Chemical ID:

6332113

Name [?]:

N-[(4-ethoxyphenyl)methyleneamino]-4-(p-tolyl)thiazol-2-amine

SMILES [?]:

CCOc1ccc(cc1)C=NNc2nc(cs2)c3ccc(cc3)C

InChi [?]:

InChI=1/C19H19N3OS/c1-3-23-17-10-6-15(7-11-17)12-20-22-19-21-18(13-24-19)16-8-4-14(2)5-9-16/h4-13H,3H2,1-2H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,24,2,20,22,6,8,19,23,5,9,10,16,21,7,18,4,15,13,11,14,12,3,17/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCCOCCCCCCCNNCNCCSCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₃OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0933
Area:	574.841
Solvation:	-3.27772
Coulombic:	-25.6434

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	337.44
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.95
LogP (Chemaxon):	5.71

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