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Chemical ID: 4199325

Chemical ID:

4199325

Name [?]:

2-imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one

SMILES [?]:

COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=N)S2

InChi [?]:

InChI=1/C13H14N2O4S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10-12(16)15-13(14)20-10/h4-6H,1-3H3,(H2,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,12,10,4,6,13,5,3,7,14,8,15,18,19,17,16,2,11,9,20/E:(1,2)(4,5)(8,9)(17,18)/rA:20nCOCCCCCCOCOCCCCONCNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;w18;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂O₄S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	5.26091
Area:	463.592
Solvation:	-6.32891
Coulombic:	-54.7025

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.327
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.18
LogP (Chemaxon):	1.24

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