ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7142731

Chemical ID:

7142731

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C20H28N2OS/c1-4-7-13-21-20-22(14-8-5-2)19(23)18(24-20)15-17-11-9-16(6-3)10-12-17/h9-12,15H,4-8,13-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,24,19,2,23,18,3,22,14,16,13,17,4,21,11,15,12,10,8,6,5,7,9,20/E:(9,10)(11,12)/rA:24nCCCCNCNCOCCCCCCCCCCSCCCC/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:	C₂₀H₂₈N₂OS
All Atoms:	52
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	13.4448
Area:	605.69
Solvation:	-1.69748
Coulombic:	-27.5348

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:	5.39
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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