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Chemical ID: 6851707

COc1cc(ccc1OCc2ccccc2)C=CC(=O)Nc3nc(cs3)c4ccccc4Cl

Chemical ID:

6851707

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=CC(=O)Nc3nc(cs3)c4ccccc4Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,14,13,15,29,30,12,16,28,31,6,17,7,18,4,10,25,5,11,27,32,24,8,3,19,22,33,23,21,20,2,9,26/E:(3,4)(7,8)/rA:33nCOCCCCCCOCCCCCCCCCCONCNCCSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;d19;s19;s21;d22;s23;d24;s22s25;s24;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.1125
Area:	708.107
Solvation:	-6.59021
Coulombic:	-44.0642

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

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

Chemical Mix	Source	External ID	Descriptor	Value