ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5389652

Chemical ID:

5389652

Name [?]:

N-(3,4-dimethoxyphenyl)-2-(4-phenylthiazol-2-yl)sulfanyl-acetamide

SMILES [?]:

COc1ccc(cc1OC)NC(=O)CSc2nc(cs2)c3ccccc3

InChi [?]:

InChI=1/C19H18N2O3S2/c1-23-16-9-8-14(10-17(16)24-2)20-18(22)12-26-19-21-15(11-25-19)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,10,24,23,25,22,26,5,4,7,19,14,21,6,18,3,8,12,16,11,17,13,2,9,20,15/E:(4,5)(6,7)/rA:26nCOCCCCCCOCNCOCSCNCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₂O₃S₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	8.91049
Area:	611.628
Solvation:	-6.38022
Coulombic:	-40.8369

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	386.49
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.27
LogP (Chemaxon):	4.3

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