ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6272326

Chemical ID:

6272326

Name [?]:

2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)benzothiazol-2-ylidene]-acetamide

SMILES [?]:

CCOCCn1c2ccccc2sc1=NC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C19H19ClN2O3S/c1-2-24-12-11-22-16-5-3-4-6-17(16)26-19(22)21-18(23)13-25-15-9-7-14(20)8-10-15/h3-10H,2,11-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,9,10,8,11,22,24,21,25,5,4,18,23,20,7,12,16,14,26,15,6,17,3,19,13/E:(7,8)(9,10)/rA:26nCCOCCNCCCCCCSCNCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉ClN₂O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.90429
Area:	594.583
Solvation:	-4.96029
Coulombic:	-40.0078

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	390.885
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.39
LogP (Chemaxon):	5.09

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