ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5940468

Cc1ccc(cc1Nc2nc(cs2)c3cccc(c3)NC(=O)c4ccccc4Cl)Cl

Chemical ID:

5940468

Name [?]:

2-chloro-N-[3-[2-(5-chloro-2-methyl-phenyl)aminothiazol-4-yl]phenyl]-benzamide

SMILES [?]:

Cc1ccc(cc1Nc2nc(cs2)c3cccc(c3)NC(=O)c4ccccc4Cl)Cl

InChi [?]:

InChI=1/C23H17Cl2N3OS/c1-14-9-10-16(24)12-20(14)27-23-28-21(13-30-23)15-5-4-6-17(11-15)26-22(29)18-7-2-3-8-19(18)25/h2-13H,1H3,(H,26,29)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,25,26,16,15,17,24,27,3,4,19,6,12,2,14,5,18,23,28,7,11,21,9,30,29,20,8,10,22,13/rA:30nCCCCCCCNCNCCSCCCCCCNCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s18;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇Cl₂N₃OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6033
Area:	668.64
Solvation:	-3.11271
Coulombic:	-41.4654

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	454.372
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	6.51
LogP (Chemaxon):	7.2

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