ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5799343

Chemical ID:

5799343

Name [?]:

5-methyl-2-(1-phenylethylideneaminoimino)thiazolidin-4-one

SMILES [?]:

CC1C(=O)NC(=NN=C(C)c2ccccc2)S1

InChi [?]:

InChI=1/C12H13N3OS/c1-8(10-6-4-3-5-7-10)14-15-12-13-11(16)9(2)17-12/h3-7,9H,1-2H3,(H,13,15,16)

InChi Info:

AuxInfo=1/1/N:10,1,14,13,15,12,16,9,2,11,3,6,5,8,7,4,17/E:(4,5)(6,7)/rA:17cCCCONCNNCCCCCCCCS/rB:s1;s2;d3;s3;s5;w6;s7;w8;s9;s9;s11;d12;s13;d14;d11s15;s2s6;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃N₃OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	9.16753
Area:	443.492
Solvation:	-1.91976
Coulombic:	-26.4625

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	2
Chiral:	2
Rigid Segments:	3

Chemical Properties

Molecular Weight:	247.317
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.75
LogP (Chemaxon):	1.34

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