Chemical ID: 5545238

CCCOc1ccccc1C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)O
Chemical ID:
5545238
Name [?]:
3-[4-oxo-5-[(2-propoxyphenyl)methylene]-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
CCCOc1ccccc1C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C20H17NO4S2/c1-2-10-25-16-9-4-3-6-13(16)12-17-18(22)21(20(26)27-17)15-8-5-7-14(11-15)19(23)24/h3-9,11-12H,2,10H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,8,7,21,9,22,20,6,3,24,11,10,23,19,5,12,13,25,16,15,14,26,27,4,17,18/E:(23,24)/rA:27nCCCOCCCCCCCCCONCSSCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17NO4S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.9348
Area:612.459
Solvation:-3.37667
Coulombic:-55.2657
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:399.485
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.7
LogP (Chemaxon):4.56

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