ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7141431

Chemical ID:

7141431

Name [?]:

5-benzylidene-3-(4-ethylphenyl)-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCc1ccc(cc1)N2C(=O)C(=Cc3ccccc3)SC2=S

InChi [?]:

InChI=1/C18H15NOS2/c1-2-13-8-10-15(11-9-13)19-17(20)16(22-18(19)21)12-14-6-4-3-5-7-14/h3-12H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,17,16,18,15,19,4,8,5,7,13,3,14,6,12,10,21,9,11,22,20/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCCCCCCCCNCOCCCCCCCCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s12;s9s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅NOS₂
All Atoms:	37
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	11.4797
Area:	519.53
Solvation:	-1.50851
Coulombic:	-21.6287

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.29
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

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Chemical Mix	Source	External ID	Descriptor	Value