ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7137616

CCCCOC(=O)CCCN1C(=O)C(=Cc2ccc(c(c2)OC)OC)SC1=S

Chemical ID:

7137616

Name [?]:

butyl 4-[5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoate

SMILES [?]:

CCCCOC(=O)CCCN1C(=O)C(=Cc2ccc(c(c2)OC)OC)SC1=S

InChi [?]:

InChI=1/C20H25NO5S2/c1-4-5-11-26-18(22)7-6-10-21-19(23)17(28-20(21)27)13-14-8-9-15(24-2)16(12-14)25-3/h8-9,12-13H,4-7,10-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,25,23,2,3,9,8,17,18,10,4,21,15,16,19,20,14,6,12,27,11,7,13,24,22,5,28,26/rA:28nCCCCOCOCCCNCOCCCCCCCCOCOCSCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s14;s11s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅NO₅S₂
All Atoms:	53
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9656
Area:	685.54
Solvation:	-6.17286
Coulombic:	-51.1251

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	423.548
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.96
LogP (Chemaxon):	3.52

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