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Chemical ID: 6862778

CCCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccccc3

Chemical ID:

6862778

Name [?]:

3-(4-hexoxy-3-methoxy-phenyl)-N-(4-phenylthiazol-2-yl)-prop-2-enamide

SMILES [?]:

CCCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccccc3

InChi [?]:

InChI=1/C25H28N2O3S/c1-3-4-5-9-16-30-22-14-12-19(17-23(22)29-2)13-15-24(28)27-25-26-21(18-31-25)20-10-7-6-8-11-20/h6-8,10-15,17-18H,3-5,9,16H2,1-2H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,15,2,3,4,29,28,30,5,27,31,10,16,9,17,6,12,24,11,26,23,8,13,18,21,22,20,19,14,7,25/E:(7,8)(10,11)/rA:31nCCCCCCOCCCCCCOCCCCONCNCCSCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;w16;s17;d18;s18;s20;d21;s22;d23;s21s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₂O₃S
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6757
Area:	707.852
Solvation:	-6.02059
Coulombic:	-43.8318

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	436.568
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.15
LogP (Chemaxon):	6.53

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

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

Chemical Mix	Source	External ID	Descriptor	Value