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Chemical ID: 5483353
Chemical ID:
5483353
Name [?]:
2-[(4-phenyl-5-thioxo-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)-ethanone
SMILES [?]:
Cc1cc(c(cc1C)C(=O)CSc2nn(c(=S)s2)c3ccccc3)C
InChi [?]:
InChI=1/C19H18N2OS3/c1-12-9-14(3)16(10-13(12)2)17(22)11-24-18-20-21(19(23)25-18)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,25,22,21,23,20,24,3,6,11,2,7,4,19,5,9,13,16,14,15,10,17,12,18/E:(5,6)(7,8)/rA:25nCCCCCCCCCOCSCNNCSSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s14;s15;d16;s13s16;s15;s19;d20;s21;d22;d19s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2OS3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3472 |
Area: | 596.91 |
Solvation: | -2.57557 |
Coulombic: | -17.5208 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.557 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.17 |
LogP (Chemaxon): | 6.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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