ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6035204

Chemical ID:

6035204

Name [?]:

1-[2-(2,4-dimethoxyphenyl)thiazolidin-3-yl]pentan-1-one

SMILES [?]:

CCCCC(=O)N1CCSC1c2ccc(cc2OC)OC

InChi [?]:

InChI=1/C16H23NO3S/c1-4-5-6-15(18)17-9-10-21-16(17)13-8-7-12(19-2)11-14(13)20-3/h7-8,11,16H,4-6,9-10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,2,3,4,14,13,8,9,16,15,12,17,5,11,7,6,20,18,10/rA:21cCCCCCONCCSCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s7s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₃NO₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.22779
Area:	513.916
Solvation:	-4.62011
Coulombic:	-31.665

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	309.425
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.29
LogP (Chemaxon):	2.68

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