ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7142676

Chemical ID:

7142676

Name [?]:

3-butyl-2-butylimino-5-[(4-methoxyphenyl)methylene]thiazolidin-4-one

SMILES [?]:

CCCCN=C1N(C(=O)C(=Cc2ccc(cc2)OC)S1)CCCC

InChi [?]:

InChI=1/C19H26N2O2S/c1-4-6-12-20-19-21(13-7-5-2)18(22)17(24-19)14-15-8-10-16(23-3)11-9-15/h8-11,14H,4-7,12-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,24,19,2,23,3,22,13,17,14,16,4,21,11,12,15,10,8,6,5,7,9,18,20/E:(8,9)(10,11)/rA:24nCCCCNCNCOCCCCCCCCOCSCCCC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s6s10;s7;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₆N₂O₂S
All Atoms:	50
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	11.8614
Area:	596.984
Solvation:	-3.06318
Coulombic:	-33.5795

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.4
LogP (Chemaxon):	None

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