ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5061212

Chemical ID:

5061212

Name [?]:

2-[5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-methyl-acetamide

SMILES [?]:

CNC(=O)CN1C(=O)C(=Cc2ccc(cc2)OC)SC1=S

InChi [?]:

InChI=1/C14H14N2O3S2/c1-15-12(17)8-16-13(18)11(21-14(16)20)7-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,18,12,16,13,15,10,5,11,14,9,3,7,20,2,6,4,8,17,21,19/E:(3,4)(5,6)/rA:21nCNCOCNCOCCCCCCCCOCSCS/rB:s1;s2;d3;s3;s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s9;s6s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂O₃S₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.40705
Area:	503.537
Solvation:	-4.18138
Coulombic:	-46.2285

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	322.405
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.91
LogP (Chemaxon):	1.48

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