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Chemical ID: 5827414

CCc1ccc(cc1)N2C(=O)C(=Cc3ccc(c(c3)OCC)OCc4ccc(cc4)C)SC2=S

Chemical ID:

5827414

Name [?]:

5-[[3-ethoxy-4-(p-tolylmethoxy)phenyl]methylene]-3-(4-ethylphenyl)-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCc1ccc(cc1)N2C(=O)C(=Cc3ccc(c(c3)OCC)OCc4ccc(cc4)C)SC2=S

InChi [?]:

InChI=1/C28H27NO3S2/c1-4-20-10-13-23(14-11-20)29-27(30)26(34-28(29)33)17-22-12-15-24(25(16-22)31-5-2)32-18-21-8-6-19(3)7-9-21/h6-17H,4-5,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,31,2,21,27,29,26,30,4,8,15,5,7,16,19,13,24,28,3,25,14,6,17,18,12,10,33,9,11,20,23,34,32/E:(6,7)(8,9)(10,11)(13,14)/rA:34nCCCCCCCCNCOCCCCCCCCOCCOCCCCCCCCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17;s23;s24;s25;d26;s27;d28;d25s29;s28;s12;s9s32;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇NO₃S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4989
Area:	754.872
Solvation:	-5.37288
Coulombic:	-35.8401

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.651
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.43
LogP (Chemaxon):	7.43

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