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Chemical ID: 6882334

CCCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Br

Chemical ID:

6882334

Name [?]:

N-[4-(4-bromophenyl)thiazol-2-yl]-3-(4-hexoxy-3-methoxy-phenyl)-prop-2-enamide

SMILES [?]:

CCCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C25H27BrN2O3S/c1-3-4-5-6-15-31-22-13-7-18(16-23(22)30-2)8-14-24(29)28-25-27-21(17-32-25)19-9-11-20(26)12-10-19/h7-14,16-17H,3-6,15H2,1-2H3,(H,27,28,29)

InChi Info:

AuxInfo=1/1/N:1,15,2,3,4,5,10,16,27,31,28,30,9,17,6,12,24,11,26,29,23,8,13,18,21,32,22,20,19,14,7,25/E:(9,10)(11,12)/rA:32nCCCCCCOCCCCCCOCCCCONCNCCSCCCCCCBr/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇BrN₂O₃S
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4587
Area:	737.464
Solvation:	-5.97791
Coulombic:	-43.5494

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	515.464
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.95
LogP (Chemaxon):	7.32

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