ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6217998

CCOc1cccc2c1nc(s2)NC(=O)c3ccc(cc3)Cc4ccccc4

Chemical ID:

6217998

Name [?]:

4-benzyl-N-(4-ethoxybenzothiazol-2-yl)-benzamide

SMILES [?]:

CCOc1cccc2c1nc(s2)NC(=O)c3ccc(cc3)Cc4ccccc4

InChi [?]:

InChI=1/C23H20N2O2S/c1-2-27-19-9-6-10-20-21(19)24-23(28-20)25-22(26)18-13-11-17(12-14-18)15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:1,2,26,25,27,6,24,28,5,7,18,20,17,21,22,23,19,16,4,8,9,14,11,10,13,15,3,12/E:(4,5)(7,8)(11,12)(13,14)/rA:28nCCOCCCCCCNCSNCOCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7388
Area:	624.114
Solvation:	-3.86408
Coulombic:	-38.2253

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	388.483
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.21
LogP (Chemaxon):	6.31

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