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Chemical ID: 6877577

CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)c4ccccc4

Chemical ID:

6877577

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C27H24N2O2S/c1-2-18-31-24-15-8-20(9-16-24)10-17-26(30)29-27-28-25(19-32-27)23-13-11-22(12-14-23)21-6-4-3-5-7-21/h3-17,19H,2,18H2,1H3,(H,28,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,30,29,31,28,32,7,9,11,23,25,22,26,6,10,12,3,19,8,27,24,21,5,18,13,16,17,15,14,4,20/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/rA:32nCCCOCCCCCCCCCONCNCCSCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₂S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1364
Area:	695.958
Solvation:	-4.26253
Coulombic:	-38.02

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.558
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.74
LogP (Chemaxon):	7.28

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