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Chemical ID: 7358817
Chemical ID:
7358817
Name [?]:
2-cyano-N-[4-(4-ethylphenyl)thiazol-2-yl]-3-(p-tolyl)prop-2-enamide
SMILES [?]:
CCc1ccc(cc1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)C)C#N
InChi [?]:
InChI=1/C22H19N3OS/c1-3-16-8-10-18(11-9-16)20-14-27-22(24-20)25-21(26)19(13-23)12-17-6-4-15(2)5-7-17/h4-12,14H,3H2,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,25,2,21,23,20,24,4,8,5,7,18,26,10,22,3,19,6,17,9,15,12,27,13,14,16,11/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCCCCCSCNNCOCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;s17;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3OS |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9691 |
Area: | 620.978 |
Solvation: | -2.55537 |
Coulombic: | -33.2442 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.09 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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