Chemical ID: 4155346

COc1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)OC)OC
Chemical ID:
4155346
Name [?]:
methyl 4-[5-[(2,5-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)OC)OC
InChi [?]:
InChI=1/C20H17NO5S2/c1-24-15-8-9-16(25-2)13(10-15)11-17-18(22)21(20(27)28-17)14-6-4-12(5-7-14)19(23)26-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,26,19,21,18,22,4,5,8,9,20,7,17,3,6,10,11,23,14,13,12,24,2,27,25,15,16/E:(4,5)(6,7)/rA:28nCOCCCCCCCCCONCSSCCCCCCCOOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;s6;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17NO5S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.3038
Area:620.393
Solvation:-5.20599
Coulombic:-52.5329
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:415.485
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.16
LogP (Chemaxon):3.53

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Descriptor Annotations

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