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Chemical ID: 6854600

Cc1c(nc(s1)NC(=O)C=Cc2ccc(c(c2)OC)OCc3ccccc3)c4ccccc4

Chemical ID:

6854600

Name [?]:

3-(4-benzyloxy-3-methoxy-phenyl)-N-(5-methyl-4-phenyl-thiazol-2-yl)-prop-2-enamide

SMILES [?]:

Cc1c(nc(s1)NC(=O)C=Cc2ccc(c(c2)OC)OCc3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C27H24N2O3S/c1-19-26(22-11-7-4-8-12-22)29-27(33-19)28-25(30)16-14-20-13-15-23(24(17-20)31-2)32-18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3,(H,28,29,30)

InChi Info:

AuxInfo=1/1/N:1,19,25,31,24,26,30,32,23,27,29,33,13,11,14,10,17,21,2,12,22,28,15,16,8,3,5,7,4,9,18,20,6/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCCNCSNCOCCCCCCCCOCOCCCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;s22;d23;s24;d25;d22s26;s3;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₃S
All Atoms:	57
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2766
Area:	707.189
Solvation:	-6.40314
Coulombic:	-44.4109

Bond Count [?]

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

Chemical Properties

Molecular Weight:	456.557
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.22
LogP (Chemaxon):	6.3

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