ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7028599

c1cc(cc(c1)C(F)(F)F)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4Cl)Cl

Chemical ID:

7028599

Name [?]:

5-(2,4-dichlorophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-furan-2-carboxamide

SMILES [?]:

c1cc(cc(c1)C(F)(F)F)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4Cl)Cl

InChi [?]:

InChI=1/C22H13Cl2F3N2O2S/c23-14-4-5-16(17(24)10-14)18-6-7-19(31-18)20(30)29-21-28-11-15(32-21)9-12-2-1-3-13(8-12)22(25,26)27/h1-8,10-11H,9H2,(H,28,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,27,26,22,21,4,11,29,13,3,5,28,12,25,30,23,20,18,15,7,32,31,8,9,10,14,17,19,24,16/E:(25,26,27)/rA:32nCCCCCCCFFFCCCNCSNCOCCCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;d12;s13;d14;s12s15;s15;s17;d18;s18;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₃Cl₂F₃N₂O₂S
All Atoms:	45
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3441
Area:	697.173
Solvation:	-4.08519
Coulombic:	-56.45

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	497.318
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.77
LogP (Chemaxon):	6.36

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