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Chemical ID: 6220081
Chemical ID:
6220081
Name [?]:
3-(2-chlorophenyl)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccccc3Cl
InChi [?]:
InChI=1/C20H17ClN2O2S/c1-2-25-16-10-7-15(8-11-16)18-13-26-20(22-18)23-19(24)12-9-14-5-3-4-6-17(14)21/h3-13H,2H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,22,23,21,24,6,8,19,5,9,18,11,20,7,4,25,10,16,13,26,14,15,17,3,12/E:(7,8)(10,11)/rA:26nCCOCCCCCCCCSCNNCOCCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0319 |
Area: | 595.235 |
Solvation: | -3.84893 |
Coulombic: | -36.4331 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.88 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.06 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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