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Chemical ID: 7139897
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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