Chemical ID: 7184602

COc1ccccc1C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)[O-]
Chemical ID:
7184602
Name [?]:
3-[5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
COc1ccccc1C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)[O-]
InChi [?]:
InChI=1/C18H13NO4S2/c1-23-14-8-3-2-5-11(14)10-15-16(20)19(18(24)25-15)13-7-4-6-12(9-13)17(21)22/h2-10H,1H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,6,5,19,7,20,18,4,22,9,8,21,17,3,10,11,23,14,13,12,24,25,2,15,16/E:(21,22)/rA:25nCOCCCCCCCCCONCSSCCCCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12NO4S2-
All Atoms:37
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-31.2948
Area:556.698
Solvation:-45.2123
Coulombic:-27.0562
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:370.424
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.44
LogP (Chemaxon):3.75

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