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Chemical ID: 5435594
Chemical ID:
5435594
Name [?]:
1-(2,5-dimethylphenyl)-2-[(4-phenyl-5-thioxo-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILES [?]:
Cc1ccc(c(c1)C(=O)CSc2nn(c(=S)s2)c3ccccc3)C
InChi [?]:
InChI=1/C18H16N2OS3/c1-12-8-9-13(2)15(10-12)16(21)11-23-17-19-20(18(22)24-17)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,21,20,22,19,23,3,4,7,10,2,5,18,6,8,12,15,13,14,9,16,11,17/E:(4,5)(6,7)/rA:24nCCCCCCCCOCSCNNCSSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;s14;d15;s12s15;s14;s18;d19;s20;d21;d18s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2OS3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8694 |
Area: | 577.008 |
Solvation: | -2.55585 |
Coulombic: | -17.764 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.531 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.73 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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