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Chemical ID: 5825380

CCC(C)c1ccc(cc1)OCCOc2ccc(cc2OC)C=C3C(=O)N(C(=S)S3)c4ccccc4

Chemical ID:

5825380

Name [?]:

5-[[3-methoxy-4-[2-(4-sec-butylphenoxy)ethoxy]phenyl]methylene]-3-phenyl-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCC(C)c1ccc(cc1)OCCOc2ccc(cc2OC)C=C3C(=O)N(C(=S)S3)c4ccccc4

InChi [?]:

InChI=1/C29H29NO4S2/c1-4-20(2)22-11-13-24(14-12-22)33-16-17-34-25-15-10-21(18-26(25)32-3)19-27-28(31)30(29(35)36-27)23-8-6-5-7-9-23/h5-15,18-20H,4,16-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,4,22,2,34,33,35,32,36,17,6,10,7,9,16,12,13,19,23,3,18,5,31,8,15,20,24,25,28,27,26,21,11,14,29,30/E:(6,7)(8,9)(11,12)(13,14)/rA:36cCCCCCCCCCCOCCOCCCCCCOCCCCONCSSCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;d25;s25;s27;d28;s24s28;s27;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉NO₄S₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5246
Area:	791.224
Solvation:	-7.25601
Coulombic:	-42.5402

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	519.677
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.52
LogP (Chemaxon):	7.19

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