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Chemical ID: 7273860
Chemical ID:
7273860
Name [?]:
2-cyano-N-[4-(4-ethylphenyl)thiazol-2-yl]-3-(4-hydroxyphenyl)-prop-2-enamide
SMILES [?]:
CCc1ccc(cc1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)O)C#N
InChi [?]:
InChI=1/C21H17N3O2S/c1-2-14-3-7-16(8-4-14)19-13-27-21(23-19)24-20(26)17(12-22)11-15-5-9-18(25)10-6-15/h3-11,13,25H,2H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,20,24,5,7,21,23,18,26,10,3,19,6,17,22,9,15,12,27,13,14,25,16,11/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCCCCCCCCSCNNCOCCCCCCCCOCN/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: | C21H17N3O2S |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7667 |
Area: | 612.097 |
Solvation: | -3.53572 |
Coulombic: | -48.3563 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.445 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.25 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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