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Chemical ID: 4515780

Chemical ID:

4515780

Name [?]:

5-benzylidene-3-(p-tolyl)thiazolidine-2,4-dione

SMILES [?]:

Cc1ccc(cc1)N2C(=O)C(=Cc3ccccc3)SC2=O

InChi [?]:

InChI=1/C17H13NO2S/c1-12-7-9-14(10-8-12)18-16(19)15(21-17(18)20)11-13-5-3-2-4-6-13/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,3,7,4,6,12,2,13,5,11,9,20,8,10,21,19/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCCCCCCCNCOCCCCCCCCSCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s11;s8s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃NO₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.52926
Area:	475.268
Solvation:	-2.35244
Coulombic:	-29.8273

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	295.357
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.58
LogP (Chemaxon):	4.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value