ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6219044

Chemical ID:

6219044

Name [?]:

N-[4-(4-ethylphenyl)thiazol-2-yl]-3-phenylsulfanyl-propanamide

SMILES [?]:

CCc1ccc(cc1)c2csc(n2)NC(=O)CCSc3ccccc3

InChi [?]:

InChI=1/C20H20N2OS2/c1-2-15-8-10-16(11-9-15)18-14-25-20(21-18)22-19(23)12-13-24-17-6-4-3-5-7-17/h3-11,14H,2,12-13H2,1H3,(H,21,22,23)

InChi Info:

AuxInfo=1/1/N:1,2,23,22,24,21,25,4,8,5,7,17,18,10,3,6,20,9,15,12,13,14,16,19,11/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCCCCCCCCSCNNCOCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₂OS₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.487
Area:	606.436
Solvation:	-2.67391
Coulombic:	-29.3986

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	368.518
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.33
LogP (Chemaxon):	6.06

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