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Chemical ID: 4155334
Chemical ID:
4155334
Name [?]:
methyl 4-[5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
CCc1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C20H17NO3S2/c1-3-13-4-6-14(7-5-13)12-17-18(22)21(20(25)26-17)16-10-8-15(9-11-16)19(23)24-2/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,4,8,5,7,19,21,18,22,9,3,6,20,17,10,11,23,14,13,12,24,25,15,16/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCCCCONCSSCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3475 |
Area: | 596.277 |
Solvation: | -2.55938 |
Coulombic: | -40.1203 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.486 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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