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Chemical ID: 4159508

Cc1ccc(cc1)COc2ccc(cc2OC)C=C3C(=O)N(C(=S)S3)c4cccc(c4)C(=O)O

Chemical ID:

4159508

Name [?]:

3-[5-[[3-methoxy-4-(p-tolylmethoxy)phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid

SMILES [?]:

Cc1ccc(cc1)COc2ccc(cc2OC)C=C3C(=O)N(C(=S)S3)c4cccc(c4)C(=O)O

InChi [?]:

InChI=1/C26H21NO5S2/c1-16-6-8-17(9-7-16)15-32-21-11-10-18(12-22(21)31-2)13-23-24(28)27(26(33)34-23)20-5-3-4-19(14-20)25(29)30/h3-14H,15H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,17,28,29,27,3,7,4,6,12,11,14,18,31,8,2,5,13,30,26,10,15,19,20,32,23,22,21,33,34,16,9,24,25/E:(6,7)(8,9)(29,30)/rA:34nCCCCCCCCOCCCCCCOCCCCONCSSCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s13;w18;s19;d20;s20;s22;d23;s19s23;s22;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁NO₅S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0181
Area:	733.131
Solvation:	-6.31015
Coulombic:	-61.9064

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	491.581
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.72
LogP (Chemaxon):	5.74

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