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Chemical ID: 6860197

COc1cc(ccc1OCc2ccc(cc2)Cl)C=CC(=O)Nc3nc(cs3)c4ccccc4

Chemical ID:

6860197

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OCc2ccc(cc2)Cl)C=CC(=O)Nc3nc(cs3)c4ccccc4

InChi [?]:

InChI=1/C26H21ClN2O3S/c1-31-24-15-18(9-13-23(24)32-16-19-7-11-21(27)12-8-19)10-14-25(30)29-26-28-22(17-33-26)20-5-3-2-4-6-20/h2-15,17H,16H2,1H3,(H,28,29,30)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,29,33,12,16,6,18,13,15,7,19,4,10,26,5,11,28,14,25,8,3,20,23,17,24,22,21,2,9,27/E:(3,4)(5,6)(7,8)(11,12)/rA:33nCOCCCCCCOCCCCCCCClCCCONCNCCSCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁ClN₂O₃S
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7471
Area:	725.542
Solvation:	-6.39148
Coulombic:	-44.3948

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	476.975
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.99
LogP (Chemaxon):	6.83

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

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Chemical Mix	Source	External ID	Descriptor	Value