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Chemical ID: 4412477

COc1ccc(cc1)OCCCOc2ccccc2C=C3C(=O)N(C(=S)S3)c4ccc(cc4)F

Chemical ID:

4412477

Name [?]:

3-(4-fluorophenyl)-5-[[2-[3-(4-methoxyphenoxy)propoxy]phenyl]methylene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

COc1ccc(cc1)OCCCOc2ccccc2C=C3C(=O)N(C(=S)S3)c4ccc(cc4)F

InChi [?]:

InChI=1/C26H22FNO4S2/c1-30-21-11-13-22(14-12-21)31-15-4-16-32-23-6-3-2-5-18(23)17-24-25(29)28(26(33)34-24)20-9-7-19(27)8-10-20/h2-3,5-14,17H,4,15-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,11,18,15,30,32,29,33,4,8,5,7,10,12,20,19,31,28,3,6,14,21,22,25,34,24,23,2,9,13,26,27/E:(7,8)(9,10)(11,12)(13,14)/rA:34nCOCCCCCCOCCCOCCCCCCCCCONCSSCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;w20;s21;d22;s22;s24;d25;s21s25;s24;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂FNO₄S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8734
Area:	731.649
Solvation:	-6.41786
Coulombic:	-45.5187

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.588
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.47
LogP (Chemaxon):	5.79

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