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Chemical ID: 6120920
Chemical ID:
6120920
Name [?]:
5-[(2,4-dichlorophenyl)methylene]-3-(4-dimethylaminophenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CN(C)c1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3Cl)Cl)SC2=S
InChi [?]:
InChI=1/C18H14Cl2N2OS2/c1-21(2)13-5-7-14(8-6-13)22-17(23)16(25-18(22)24)9-11-3-4-12(19)10-15(11)20/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,17,5,9,6,8,14,19,15,18,4,7,20,13,11,24,22,21,2,10,12,25,23/E:(1,2)(5,6)(7,8)/rA:25nCNCCCCCCCNCOCCCCCCCCClClSCS/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s18;s13;s10s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14Cl2N2OS2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8964 |
Area: | 596.607 |
Solvation: | -2.01875 |
Coulombic: | -26.6774 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.354 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.85 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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