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Chemical ID: 4267522

Chemical ID:

4267522

Name [?]:

3-ethyl-5-[(4-hydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCN1C(=O)C(=Cc2ccc(cc2)O)SC1=S

InChi [?]:

InChI=1/C12H11NO2S2/c1-2-13-11(15)10(17-12(13)16)7-8-3-5-9(14)6-4-8/h3-7,14H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,9,13,10,12,7,8,11,6,4,16,3,14,5,17,15/E:(3,4)(5,6)/rA:17nCCNCOCCCCCCCCOSCS/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;s6;s3s15;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₂S₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.56656
Area:	431.831
Solvation:	-2.22922
Coulombic:	-35.5422

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	265.353
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.84
LogP (Chemaxon):	2.86

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