Chemical ID: 7202330

c1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)[O-])OCC(=O)[O-]
Chemical ID:
7202330
Name [?]:
4-[5-[[2-(carboxylatomethoxy)phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)[O-])OCC(=O)[O-]
InChi [?]:
InChI=1/C19H13NO6S2/c21-16(22)10-26-14-4-2-1-3-12(14)9-15-17(23)20(19(27)28-15)13-7-5-11(6-8-13)18(24)25/h1-9H,10H2,(H,21,22)(H,24,25)/p-2
InChi Info:
AuxInfo=1/1/N:1,2,6,3,17,19,16,20,7,25,18,5,15,4,8,26,9,21,12,11,27,28,10,22,23,24,13,14/E:(5,6)(7,8)(21,22)(24,25)/rA:28nCCCCCCCCCONCSSCCCCCCCOO-OCCOO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s18;d21;s21;s4;s24;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H11NO6S2-2
All Atoms:39
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:-82.9263
Area:612.633
Solvation:-98.2421
Coulombic:-16.5222
Bond Count [?]
All:30
Single:19
Double:11
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:413.426
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:1.34
LogP (Chemaxon):3.29

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Descriptor Annotations

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