ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4054732

Chemical ID:

4054732

Name [?]:

2-(2,4-dimethoxyphenyl)-3-(3-dimethylaminopropyl)thiazolidin-4-one

SMILES [?]:

CN(C)CCCN1C(SCC1=O)c2ccc(cc2OC)OC

InChi [?]:

InChI=1/C16H24N2O3S/c1-17(2)8-5-9-18-15(19)11-22-16(18)13-7-6-12(20-3)10-14(13)21-4/h6-7,10,16H,5,8-9,11H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,22,20,5,15,14,4,6,17,10,16,13,18,11,8,2,7,12,21,19,9/E:(1,2)/rA:22cCNCCCCNCSCCOCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s7s10;d11;s8;s13;d14;s15;d16;d13s17;s18;s19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄N₂O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.87536
Area:	535.416
Solvation:	-4.51004
Coulombic:	-36.7125

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	324.439
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.58
LogP (Chemaxon):	1.11

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