ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5800052

Chemical ID:

5800052

Name [?]:

3-allyl-5-[(2-hydroxyphenyl)methylene]-2-phenylimino-thiazolidin-4-one

SMILES [?]:

C=CCN1C(=O)C(=Cc2ccccc2O)SC1=Nc3ccccc3

InChi [?]:

InChI=1/C19H16N2O2S/c1-2-12-21-18(23)17(13-14-8-6-7-11-16(14)22)24-19(21)20-15-9-4-3-5-10-15/h2-11,13,22H,1,12H2

InChi Info:

AuxInfo=1/0/N:1,2,22,21,23,11,12,10,20,24,13,3,8,9,19,14,7,5,17,18,4,15,6,16/E:(4,5)(9,10)/rA:24nCCCNCOCCCCCCCCOSCNCCCCCC/rB:d1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s14;s7;s4s16;w17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₂O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3573
Area:	516.947
Solvation:	-2.56635
Coulombic:	-44.064

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	4
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	336.409
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.44
LogP (Chemaxon):	5.05

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