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Chemical ID: 6893026

CCCCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(cc3)OCCC

Chemical ID:

6893026

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(cc3)OCCC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,31,2,30,3,23,27,21,8,10,24,26,7,11,20,29,4,13,22,9,25,6,12,18,15,16,17,19,28,5,14/E:(6,7)(9,10)(11,12)(13,14)/rA:31nCCCCOCCCCCCCCSCNNCOCCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s13;s14;s12d15;s15;s17;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.5583
Area:	711.861
Solvation:	-5.23827
Coulombic:	-43.6649

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:	6.06
LogP (Chemaxon):	6.55

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