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Chemical ID: 6877545
Chemical ID:
6877545
Name [?]:
3-(4-chlorophenyl)-N-[4-(3,4-dimethylphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
Cc1ccc(cc1C)c2csc(n2)NC(=O)C=Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H17ClN2OS/c1-13-3-7-16(11-14(13)2)18-12-25-20(22-18)23-19(24)10-6-15-4-8-17(21)9-5-15/h3-12H,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,8,3,20,24,18,4,21,23,17,6,10,2,7,19,5,22,9,15,12,25,13,14,16,11/E:(4,5)(8,9)/rA:25nCCCCCCCCCCSCNNCOCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s12;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2OS |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7752 |
Area: | 579.612 |
Solvation: | -2.71511 |
Coulombic: | -29.2697 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.881 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.6 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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