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Chemical ID: 6121232

CCOc1cc(ccc1OCC=C)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4

Chemical ID:

6121232

Name [?]:

5-[(4-allyloxy-3-ethoxy-phenyl)methylene]-3-benzo[1,3]dioxol-5-yl-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCOc1cc(ccc1OCC=C)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C22H19NO5S2/c1-3-9-26-16-7-5-14(10-18(16)25-4-2)11-20-21(24)23(22(29)30-20)15-6-8-17-19(12-15)28-13-27-17/h3,5-8,10-12H,1,4,9,13H2,2H3

InChi Info:

AuxInfo=1/0/N:13,1,12,2,7,23,8,24,11,5,14,27,29,6,22,9,25,4,26,15,16,19,18,17,3,10,30,28,20,21/rA:30nCCOCCCCCCOCCCCCCONCSSCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉NO₅S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0041
Area:	662.076
Solvation:	-6.54779
Coulombic:	-50.4225

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	441.522
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.75
LogP (Chemaxon):	4.75

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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