ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6121613

c1ccc(cc1)OCCOc2cccc(c2)C=C3C(=O)N(C(=S)S3)c4ccc5c(c4)OCO5

Chemical ID:

6121613

Name [?]:

3-benzo[1,3]dioxol-5-yl-5-[[3-(2-phenoxyethoxy)phenyl]methylene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

c1ccc(cc1)OCCOc2cccc(c2)C=C3C(=O)N(C(=S)S3)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C25H19NO5S2/c27-24-23(33-25(32)26(24)18-9-10-21-22(15-18)31-16-30-21)14-17-5-4-8-20(13-17)29-12-11-28-19-6-2-1-3-7-19/h1-10,13-15H,11-12,16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,13,14,3,5,12,26,27,8,9,16,17,30,32,15,25,4,11,28,29,18,19,22,21,20,7,10,33,31,23,24/E:(2,3)(6,7)/rA:33nCCCCCCOCCOCCCCCCCCCONCSSCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;w17;s18;d19;s19;s21;d22;s18s22;s21;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉NO₅S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8292
Area:	701.349
Solvation:	-6.70454
Coulombic:	-50.2088

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	477.554
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.52
LogP (Chemaxon):	5.54

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