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Chemical ID: 4844009
Chemical ID:
4844009
Name [?]:
3-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)N(C(=S)S2)c3cccc(c3)Br
InChi [?]:
InChI=1/C18H14BrNO3S2/c1-2-23-15-8-11(6-7-14(15)21)9-16-17(22)20(18(24)25-16)13-5-3-4-12(19)10-13/h3-10,21H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,22,20,7,8,5,11,24,6,23,19,9,4,12,13,16,25,15,10,14,3,17,18/rA:25nCCOCCCCCCOCCCONCSSCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14BrNO3S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3732 |
Area: | 580.078 |
Solvation: | -4.12871 |
Coulombic: | -42.7798 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 436.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.12 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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