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Chemical ID: 5819625
Chemical ID:
5819625
Name [?]:
3-[4-oxo-5-[(4-propoxyphenyl)methylene]-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
CCCOc1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C20H17NO4S2/c1-2-10-25-16-8-6-13(7-9-16)11-17-18(22)21(20(26)27-17)15-5-3-4-14(12-15)19(23)24/h3-9,11-12H,2,10H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,21,22,20,7,9,6,10,3,11,24,8,23,19,5,12,13,25,16,15,14,26,27,4,17,18/E:(6,7)(8,9)(23,24)/rA:27nCCCOCCCCCCCCCONCSSCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;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: | 11.6023 |
Area: | 614.455 |
Solvation: | -3.75912 |
Coulombic: | -54.5979 |
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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