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Chemical ID: 4827853

Chemical ID:

4827853

Name [?]:

3-(2-ethoxyphenyl)-5-[(4-fluorophenyl)methylene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCOc1ccccc1N2C(=O)C(=Cc3ccc(cc3)F)SC2=S

InChi [?]:

InChI=1/C18H14FNO2S2/c1-2-22-15-6-4-3-5-14(15)20-17(21)16(24-18(20)23)11-12-7-9-13(19)10-8-12/h3-11H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,7,6,8,5,16,20,17,19,14,15,18,9,4,13,11,23,21,10,12,3,24,22/E:(7,8)(9,10)/rA:24nCCOCCCCCCNCOCCCCCCCCFSCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s13;s10s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄FNO₂S₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.72642
Area:	535.891
Solvation:	-3.67085
Coulombic:	-31.3202

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	359.44
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.89
LogP (Chemaxon):	4.72

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

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Chemical Mix	Source	External ID	Descriptor	Value