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Chemical ID: 6860198

COc1cc(ccc1OCc2ccc(cc2)Cl)C=CC(=O)Nc3nc(cs3)c4ccc(cc4)Cl

Chemical ID:

6860198

Name [?]:

3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-N-[4-(4-chlorophenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

COc1cc(ccc1OCc2ccc(cc2)Cl)C=CC(=O)Nc3nc(cs3)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C26H20Cl2N2O3S/c1-32-24-14-17(4-12-23(24)33-15-18-2-8-20(27)9-3-18)5-13-25(31)30-26-29-22(16-34-26)19-6-10-21(28)11-7-19/h2-14,16H,15H2,1H3,(H,29,30,31)

InChi Info:

AuxInfo=1/1/N:1,12,16,6,18,29,33,13,15,30,32,7,19,4,10,26,5,11,28,14,31,25,8,3,20,23,17,34,24,22,21,2,9,27/E:(2,3)(6,7)(8,9)(10,11)/rA:34nCOCCCCCCOCCCCCCCClCCCONCNCCSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;w18;s19;d20;s20;s22;d23;s24;d25;s23s26;s25;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₀Cl₂N₂O₃S
All Atoms:	54
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6033
Area:	761.013
Solvation:	-6.422
Coulombic:	-44.3991

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	511.42
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.62
LogP (Chemaxon):	7.34

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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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value