Chemical ID: 5449141

COc1ccc2ccccc2c1C=C3C(=O)N(C(=S)S3)c4cccc(c4)C(=O)O
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

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