ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5384210

Chemical ID:

5384210

Name [?]:

2-(4-phenylthiazol-2-yl)sulfanyl-N-(p-tolyl)acetamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CSc2nc(cs2)c3ccccc3

InChi [?]:

InChI=1/C18H16N2OS2/c1-13-7-9-15(10-8-13)19-17(21)12-23-18-20-16(11-22-18)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,3,7,4,6,16,11,2,18,5,15,9,13,8,14,10,17,12/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCCCCCCNCOCSCNCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂OS₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9012
Area:	558.256
Solvation:	-3.05523
Coulombic:	-28.2446

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	340.465
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.14
LogP (Chemaxon):	5.27

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