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Chemical ID: 5545238
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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