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Chemical ID: 7139980

Chemical ID:

7139980

Name [?]:

5-benzylidene-2-(4-butylphenyl)imino-thiazolidin-4-one

SMILES [?]:

CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3)S2

InChi [?]:

InChI=1/C20H20N2OS/c1-2-3-7-15-10-12-17(13-11-15)21-20-22-19(23)18(24-20)14-16-8-5-4-6-9-16/h4-6,8-14H,2-3,7H2,1H3,(H,21,22,23)

InChi Info:

AuxInfo=1/1/N:1,2,3,21,20,22,4,19,23,6,10,7,9,17,5,18,8,16,14,12,11,13,15,24/E:(5,6)(8,9)(10,11)(12,13)/rA:24nCCCCCCCCCCNCNCOCCCCCCCCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₂OS
All Atoms:	44
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3237
Area:	565.236
Solvation:	-1.80716
Coulombic:	-31.6842

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	336.452
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.13
LogP (Chemaxon):	6.01

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