ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4512816

Chemical ID:

4512816

Name [?]:

5-(benzo[1,3]dioxol-5-ylmethylene)-3-ethyl-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S

InChi [?]:

InChI=1/C13H11NO3S2/c1-2-14-12(15)11(19-13(14)18)6-8-3-4-9-10(5-8)17-7-16-9/h3-6H,2,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,9,10,13,7,15,8,11,12,6,4,18,3,5,16,14,19,17/rA:19nCCNCOCCCCCCCCOCOSCS/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;s6;s3s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁NO₃S₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.38736
Area:	453.802
Solvation:	-2.95769
Coulombic:	-35.3209

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	293.363
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.01
LogP (Chemaxon):	2.83

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