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Chemical ID: 6120823

Cc1ccc(cc1C)N2C(=O)C(=Cc3ccccc3OCCOc4ccccc4)SC2=S

Chemical ID:

6120823

Name [?]:

3-(3,4-dimethylphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

Cc1ccc(cc1C)N2C(=O)C(=Cc3ccccc3OCCOc4ccccc4)SC2=S

InChi [?]:

InChI=1/C26H23NO3S2/c1-18-12-13-21(16-19(18)2)27-25(28)24(32-26(27)31)17-20-8-6-7-11-23(20)30-15-14-29-22-9-4-3-5-10-22/h3-13,16-17H,14-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,27,26,28,16,17,15,25,29,18,3,4,22,21,6,13,2,7,14,5,24,19,12,10,31,9,11,23,20,32,30/E:(4,5)(9,10)/rA:32nCCCCCCCCNCOCCCCCCCCOCCOCCCCCCSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;s23;s24;d25;s26;d27;d24s28;s12;s9s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃NO₃S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8653
Area:	700.889
Solvation:	-4.65693
Coulombic:	-35.9332

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	461.598
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.64
LogP (Chemaxon):	6.79

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

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Chemical Mix	Source	External ID	Descriptor	Value