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Chemical ID: 6845730

Cc1ccc(cc1)COc2ccc(cc2OC)C=C3C(=O)N(C(=S)S3)CC(=O)[O-]

Chemical ID:

6845730

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)COc2ccc(cc2OC)C=C3C(=O)N(C(=S)S3)CC(=O)[O-]

InChi [?]:

InChI=1/C21H19NO5S2/c1-13-3-5-14(6-4-13)12-27-16-8-7-15(9-17(16)26-2)10-18-20(25)22(11-19(23)24)21(28)29-18/h3-10H,11-12H2,1-2H3,(H,23,24)/p-1

InChi Info:

AuxInfo=1/1/N:1,17,3,7,4,6,12,11,14,18,26,8,2,5,13,10,15,19,27,20,23,22,28,29,21,16,9,24,25/E:(3,4)(5,6)(23,24)/rA:29nCCCCCCCCOCCCCCCOCCCCONCSSCCOO-/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈NO₅S_2-
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-30.7152
Area:	648.915
Solvation:	-46.9381
Coulombic:	-34.4765

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	428.503
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.44
LogP (Chemaxon):	4.09

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value