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Chemical ID: 6877557

CCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)c4ccccc4

Chemical ID:

6877557

Name [?]:

3-(4-ethoxyphenyl)-N-[4-(4-phenylphenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

CCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C26H22N2O2S/c1-2-30-23-15-8-19(9-16-23)10-17-25(29)28-26-27-24(18-31-26)22-13-11-21(12-14-22)20-6-4-3-5-7-20/h3-18H,2H2,1H3,(H,27,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,27,31,6,8,10,22,24,21,25,5,9,11,18,7,26,23,20,4,17,12,15,16,14,13,3,19/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/rA:31nCCOCCCCCCCCCONCNCCSCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂N₂O₂S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5427
Area:	674.823
Solvation:	-4.32788
Coulombic:	-37.5447

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	426.531
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.38
LogP (Chemaxon):	6.81

Name Annotations

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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