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Chemical ID: 5825760

CCC(C)c1ccc(cc1)OCCCOc2cccc(c2)C=C3C(=O)N(C(=S)S3)c4ccccc4

Chemical ID:

5825760

Name [?]:

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

SMILES [?]:

CCC(C)c1ccc(cc1)OCCCOc2cccc(c2)C=C3C(=O)N(C(=S)S3)c4ccccc4

InChi [?]:

InChI=1/C29H29NO3S2/c1-3-21(2)23-13-15-25(16-14-23)32-17-8-18-33-26-12-7-9-22(19-26)20-27-28(31)30(29(34)35-27)24-10-5-4-6-11-24/h4-7,9-16,19-21H,3,8,17-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,4,2,33,32,34,18,13,19,31,35,17,6,10,7,9,12,14,21,22,3,20,5,30,8,16,23,24,27,26,25,11,15,28,29/E:(5,6)(10,11)(13,14)(15,16)/rA:35cCCCCCCCCCCOCCCOCCCCCCCCCONCSSCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s20;w22;s23;d24;s24;s26;d27;s23s27;s26;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉NO₃S₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	14.5775
Area:	779.42
Solvation:	-4.90802
Coulombic:	-36.6313

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	503.677
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.37
LogP (Chemaxon):	7.49

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value