Chemical ID: 6845844

c1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCCO4)OCC(=O)[O-]
Chemical ID:
6845844
Name [?]:
2-[2-[[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCCO4)OCC(=O)[O-]
InChi [?]:
InChI=1/C20H15NO6S2/c22-18(23)11-27-14-4-2-1-3-12(14)9-17-19(24)21(20(28)29-17)13-5-6-15-16(10-13)26-8-7-25-15/h1-6,9-10H,7-8,11H2,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,17,23,22,7,20,26,5,15,4,18,19,8,27,9,12,11,28,29,10,24,21,25,13,14/E:(22,23)/rA:29nCCCCCCCCCONCSSCCCCCCOCCOOCCOO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s4;s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14NO6S2-
All Atoms:43
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-31.2676
Area:617.805
Solvation:-46.7127
Coulombic:-43.1923
Bond Count [?]
All:32
Single:22
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:428.46
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:1.83
LogP (Chemaxon):3.09

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Descriptor Annotations

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