Chemical ID: 7139897

COc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)O
Chemical ID:
7139897
Name [?]:
3-[5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C19H15NO5S2/c1-24-14-7-6-11(8-15(14)25-2)9-16-17(21)20(19(26)27-16)13-5-3-4-12(10-13)18(22)23/h3-10H,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,21,22,20,5,4,7,11,24,6,23,19,3,8,12,13,25,16,15,14,26,27,2,9,17,18/E:(22,23)/rA:27nCOCCCCCCOCCCCONCSSCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15NO5S2
All Atoms:42
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.94139
Area:597.049
Solvation:-5.98482
Coulombic:-60.1151
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:401.458
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.57
LogP (Chemaxon):3.5

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