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Chemical ID: 5449141
Chemical ID:
5449141
Name [?]:
3-[5-[(2-methoxy-1-naphthyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
COc1ccc2ccccc2c1C=C3C(=O)N(C(=S)S3)c4cccc(c4)C(=O)O
InChi [?]:
InChI=1/C22H15NO4S2/c1-27-18-10-9-13-5-2-3-8-16(13)17(18)12-19-20(24)23(22(28)29-19)15-7-4-6-14(11-15)21(25)26/h2-12H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,8,9,23,7,24,22,10,5,4,26,13,6,25,21,11,12,3,14,15,27,18,17,16,28,29,2,19,20/E:(25,26)/rA:29nCOCCCCCCCCCCCCCONCSSCCCCCCCOO/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s12;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15NO4S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.262 |
Area: | 595.174 |
Solvation: | -3.61734 |
Coulombic: | -54.479 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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