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Chemical ID: 5509052
Chemical ID:
5509052
Name [?]:
2-[4-(4-fluorophenyl)thiazol-2-yl]sulfanyl-N-[4-(p-tolyl)thiazol-2-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nc(cs3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H16FN3OS3/c1-13-2-4-14(5-3-13)17-10-27-20(23-17)25-19(26)12-29-21-24-18(11-28-21)15-6-8-16(22)9-7-15/h2-11H,12H2,1H3,(H,23,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,24,28,25,27,9,21,16,2,5,23,26,8,20,14,11,18,29,12,19,13,15,10,22,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCSCNNCOCSCNCCSCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16FN3OS3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0961 |
Area: | 664.198 |
Solvation: | -4.50886 |
Coulombic: | -37.2017 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.568 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.14 |
LogP (Chemaxon): | 6.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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