ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5827444

Cc1ccc(cc1)OCCCOc2ccccc2C=C3C(=O)N(C(=S)S3)c4cccc(c4)Cl

Chemical ID:

5827444

Name [?]:

3-(3-chlorophenyl)-5-[[2-[3-(4-methylphenoxy)propoxy]phenyl]methylene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

Cc1ccc(cc1)OCCCOc2ccccc2C=C3C(=O)N(C(=S)S3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C26H22ClNO3S2/c1-18-10-12-22(13-11-18)30-14-5-15-31-23-9-3-2-6-19(23)16-24-25(29)28(26(32)33-24)21-8-4-7-20(27)17-21/h2-4,6-13,16-17H,5,14-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,29,10,17,30,28,14,3,7,4,6,9,11,19,32,2,18,31,27,5,13,20,21,24,33,23,22,8,12,25,26/E:(10,11)(12,13)/rA:33nCCCCCCCOCCCOCCCCCCCCCONCSSCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;w19;s20;d21;s21;s23;d24;s20s24;s23;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂ClNO₃S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3935
Area:	747.184
Solvation:	-4.28612
Coulombic:	-36.4704

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	496.043
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.45
LogP (Chemaxon):	6.89

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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