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Chemical ID: 7345573

COc1cc(ccc1OCC(=O)Nc2ccccc2Cl)C(=S)NCc3ccc(cc3)Cl

Chemical ID:

7345573

Name [?]:

N-(2-chlorophenyl)-2-[4-[(4-chlorophenyl)methylthiocarbamoyl]-2-methoxy-phenoxy]-acetamide

SMILES [?]:

COc1cc(ccc1OCC(=O)Nc2ccccc2Cl)C(=S)NCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H20Cl2N2O3S/c1-29-21-12-16(23(31)26-13-15-6-9-17(24)10-7-15)8-11-20(21)30-14-22(28)27-19-5-3-2-4-18(19)25/h2-12H,13-14H2,1H3,(H,26,31)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,26,30,6,27,29,7,4,24,10,25,5,28,19,14,8,3,11,21,31,20,23,13,12,2,9,22/E:(6,7)(9,10)/rA:31nCOCCCCCCOCCONCCCCCCClCSNCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s5;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀Cl₂N₂O₃S
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7671
Area:	729.518
Solvation:	-6.47089
Coulombic:	-50.243

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	475.388
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.19
LogP (Chemaxon):	4.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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