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Chemical ID: 4660171
Chemical ID:
4660171
Name [?]:
3-(2,3-dimethylphenyl)-5-(3-pyridylmethylene)-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1C)N2C(=O)C(=Cc3cccnc3)SC2=S
InChi [?]:
InChI=1/C17H14N2OS2/c1-11-5-3-7-14(12(11)2)19-16(20)15(22-17(19)21)9-13-6-4-8-18-10-13/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,4,16,3,15,5,17,13,19,2,7,14,6,12,10,21,18,9,11,22,20/rA:22nCCCCCCCCNCOCCCCCCNCSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s12;s9s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2OS2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1921 |
Area: | 499.671 |
Solvation: | -2.29967 |
Coulombic: | -23.6906 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.8 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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