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Chemical ID: 5386806
Chemical ID:
5386806
Name [?]:
methyl 5-[2-[4-(4-chlorophenyl)thiazol-2-yl]sulfanylacetyl]amino-2-fluoro-benzoate
SMILES [?]:
COC(=O)c1cc(ccc1F)NC(=O)CSc2nc(cs2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H14ClFN2O3S2/c1-26-18(25)14-8-13(6-7-15(14)21)22-17(24)10-28-19-23-16(9-27-19)11-2-4-12(20)5-3-11/h2-9H,10H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,23,27,24,26,8,9,6,20,15,22,25,7,5,10,19,13,3,17,28,11,12,18,14,4,2,21,16/E:(2,3)(4,5)/rA:28nCOCOCCCCCCFNCOCSCNCCSCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s7;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClFN2O3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1164 |
Area: | 652.774 |
Solvation: | -5.20295 |
Coulombic: | -49.182 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.909 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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