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Chemical ID: 4452126
Chemical ID:
4452126
Name [?]:
3-(2,4-dimethylphenyl)-5-[(3-hydroxy-4-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1ccc(c(c1)C)N2C(=O)C(=Cc3ccc(c(c3)O)OC)SC2=S
InChi [?]:
InChI=1/C19H17NO3S2/c1-11-4-6-14(12(2)8-11)20-18(22)17(25-19(20)24)10-13-5-7-16(23-3)15(21)9-13/h4-10,21H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,22,3,15,4,16,7,19,13,2,6,14,5,18,17,12,10,24,9,20,11,21,25,23/rA:25nCCCCCCCCNCOCCCCCCCCOOCSCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s21;s12;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO3S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8337 |
Area: | 559.084 |
Solvation: | -4.1434 |
Coulombic: | -42.5837 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 371.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.56 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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